Benzo[1,2-c:4,5-c']bis([1,2,5]thiadiazole) (C6H2N4S2) - #726

B3LYP 6-31G* q = 0 2S+1 = 1

REAL SPACE

MOMENTUM SPACE (Ekin = 30 eV)

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ORBITALS

LUMO+3 B1u 0 0.140 eV
LUMO+2 B3u 0 -0.025 eV
LUMO+1 B3g 0 -1.659 eV
LUMO ● B1u 0 -3.549 eV
HOMO ● B2g 2 -6.196 eV
HOMO-1 B3g 2 -7.590 eV
HOMO-2 B3u 2 -8.496 eV
HOMO-3 B1g 2 -8.499 eV
HOMO-4 Au 2 -8.825 eV
HOMO-5 Ag 2 -9.040 eV

Calculation

XC Functional B3LYP

Basis Set 6-31G*

Charge 0.0

Spin 0.0

Total Energy [eV] -33882.32

Code NWChem 7.2.0

Author Peter Puschnig

Date 2026-07-23 11:47:50

Added 2026-07-23 15:47:49

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