Benzo[1,2-c:4,5-c']bis([1,2,5]thiadiazole) (C6H2N4S2) - #822

B3LYP cc-pVTZ q = 0 2S+1 = 1

REAL SPACE

MOMENTUM SPACE (Ekin = 30 eV)

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ORBITALS

LUMO+3 B3u 0 -0.115 eV
LUMO+2 B1u 0 -0.171 eV
LUMO+1 B3g 0 -1.800 eV
LUMO ● B1u 0 -3.703 eV
HOMO ● B2g 2 -6.436 eV
HOMO-1 B3g 2 -7.681 eV
HOMO-2 B3u 2 -8.673 eV
HOMO-3 B1g 2 -8.675 eV
HOMO-4 Au 2 -9.038 eV
HOMO-5 Ag 2 -9.192 eV

Calculation

XC Functional B3LYP

Basis Set cc-pVTZ

Charge 0.0

Spin 0.0

Total Energy [eV] -33889.11

Code NWChem 7.2.0

Author Peter Puschnig

Date 2026-07-28 18:42:38

Added 2026-08-04 08:34:30

Legacy ID None

System

Full Name Benzo[1,2-c:4,5-c']bis([1,2,5]thiadiazole)

Short Name BBT

Formula C6H2N4S2

Mass 194.2 u

Point Group D2h

Orientation xy

Geometry

Substrate

Light

Energy Mode
Polarization
Handedness

Momentum Space

k-Path

Detector

Real Space

Spectrum

Broadening
Energy Axis
Peak Scaling

Units

Energy Unit

Atoms

Visibility

Orbital

Intensity Scale
Lobe Colours
Density

Scene

Hemisphere
ID XC Functional Basis Set Code Charge Spin Casida Legacy
726 B3LYP 6-31G* NWChem 0.0 0.0
822 cc-pVTZ NWChem 0.0 0.0
1010 cc-pVTZ Orca 0.0 0.0

Input File

Output File

Coefficients

Serving Binaries

ENERGY SPECTRUM