TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A' | 0.069 | 3.989 eV |
| ▸ | S2 | A' | 0.053 | 4.161 eV |
| ▸ | S3 | A" | 0.000 | 4.208 eV |
| ▸ | S4 | A' | 0.312 | 4.856 eV |
| ▸ | S5 | A" | 0.000 | 4.882 eV |
| ▸ | S6 | A' | 0.445 | 5.165 eV |
| ▸ | S7 | A' | 0.325 | 5.341 eV |
| ▸ | S8 | A" | 0.000 | 5.536 eV |
| ▸ | S9 | A' | 0.166 | 5.717 eV |
| ▸ | S10 | A" | 0.002 | 5.847 eV |
| ▸ | S11 | A" | 0.000 | 5.899 eV |
| ▸ | S12 | A' | 0.050 | 6.004 eV |
| ▸ | S13 | A' | 1.096 | 6.276 eV |
| ▸ | S14 | A' | 0.116 | 6.357 eV |
| ▸ | S15 | A" | 0.000 | 6.393 eV |
| ▸ | S16 | A' | 0.010 | 6.529 eV |
| ▸ | S17 | A' | 0.384 | 6.636 eV |
| ▸ | S18 | A" | 0.001 | 6.715 eV |
| ▸ | S19 | A" | 0.000 | 6.785 eV |
| ▸ | S20 | A' | 0.191 | 6.875 eV |
| ▸ | S21 | A' | 0.082 | 6.910 eV |
| ▸ | S22 | A' | 0.007 | 6.963 eV |
| ▸ | S23 | A' | 0.037 | 7.011 eV |
| ▸ | S24 | A' | 0.008 | 7.089 eV |
| ▸ | S25 | A" | 0.001 | 7.142 eV |
| ▸ | S26 | A" | 0.001 | 7.148 eV |
| ▸ | S27 | A" | 0.000 | 7.268 eV |
| ▸ | S28 | A" | 0.002 | 7.343 eV |
| ▸ | S29 | A' | 0.002 | 7.427 eV |
| ▸ | S30 | A" | 0.000 | 7.528 eV |
| ▸ | S31 | A" | 0.002 | 7.537 eV |
| ▸ | S32 | A" | 0.002 | 7.561 eV |
| ▸ | S33 | A' | 0.113 | 7.574 eV |
| ▸ | S34 | A" | 0.001 | 7.579 eV |
| ▸ | S35 | A' | 0.259 | 7.652 eV |
| ▸ | S36 | A" | 0.002 | 7.665 eV |
| ▸ | S37 | A' | 0.316 | 7.750 eV |
| ▸ | S38 | A" | 0.003 | 7.763 eV |
| ▸ | S39 | A" | 0.001 | 7.810 eV |
| ▸ | S40 | A' | 0.095 | 7.828 eV |
| ▸ | S41 | A' | 0.008 | 7.849 eV |
| ▸ | S42 | A' | 0.037 | 7.930 eV |
| ▸ | S43 | A" | 0.004 | 7.939 eV |
| ▸ | S44 | A" | 0.001 | 7.954 eV |
| ▸ | S45 | A' | 0.080 | 7.990 eV |
| ▸ | S46 | A" | 0.000 | 8.059 eV |
| ▸ | S47 | A" | 0.000 | 8.097 eV |
| ▸ | S48 | A" | 0.000 | 8.139 eV |
| ▸ | S49 | A" | 0.000 | 8.202 eV |
| ▸ | S50 | A" | 0.000 | 8.280 eV |
| ▸ | S51 | A" | 0.000 | 8.285 eV |
| ▸ | S52 | A" | 0.002 | 8.308 eV |
| ▸ | S53 | A" | 0.001 | 8.344 eV |
| ▸ | S54 | A' | 0.019 | 8.354 eV |
| ▸ | S55 | A' | 0.150 | 8.376 eV |
| ▸ | S56 | A" | 0.000 | 8.377 eV |
| ▸ | S57 | A' | 0.445 | 8.401 eV |
| ▸ | S58 | A" | 0.000 | 8.448 eV |
| ▸ | S59 | A' | 0.006 | 8.493 eV |
| ▸ | S60 | A" | 0.015 | 8.528 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -25729.00
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 11:26:10
Added 2026-09-10 21:24:51
Legacy ID None
System
Full Name 1,11-Dihydro-1,3,5,11-tetraaza-benzo[a]trindene-4,6-dione
Short Name granulatimide
PubChem CID 5324595
Formula C15H8N4O2
Mass 276.3 u
Point Group Cs
Orientation xy
Aliases
1H-Imidazo[4,5-a]pyrrolo[3,4-c]carbazole-4,6(5H,11H)-dione
3,5,9,19-tetrazapentacyclo[10.7.0.0^{2,6}.0^{7,11}.0^{13,18}]nonadeca-1,4,6,11,13,15,17-heptaene-8,10-dione
Geometry
Light
Momentum Space
k-Path
Detector
Real Space
Spectrum
Units
Atoms
Visibility
Orbital
Click the colorbar to add a stop, a stop to recolour it, drag to move it, right-click to remove it.
Scene
Composition
Hole Position
| ID | XC Functional | Basis Set | Code | Charge | Spin | Casida | Legacy |
|---|---|---|---|---|---|---|---|
| 1687 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix