Napththo[1,2-b:5,6-b']dithiophene-2,7-dione (C14H6O2S2) - #1064

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

REAL SPACE

MOMENTUM SPACE (Ekin = 30 eV)

—
—

ORBITALS

LUMO+3 Ag 0 -0.294 eV
LUMO+2 Bg 0 -1.244 eV
LUMO+1 Bg 0 -2.020 eV
LUMO ● Au 0 -4.154 eV
HOMO ● Bg 2 -6.328 eV
HOMO-1 Au 2 -6.847 eV
HOMO-2 Bg 2 -7.522 eV
HOMO-3 Bu 2 -7.720 eV
HOMO-4 Ag 2 -7.727 eV
HOMO-5 Au 2 -8.647 eV

Calculation

XC Functional B3LYP

Basis Set cc-pVTZ

Charge 0.0

Spin 0.0

Total Energy [eV] -40387.89

Code NWChem 7.2.0

Author Peter Puschnig

Date 2026-08-21 14:19:13

Added 2026-08-21 12:36:05

Legacy ID None

System

Full Name Napththo[1,2-b:5,6-b']dithiophene-2,7-dione

Short Name 2A_12_2Tdione

Formula C14H6O2S2

Mass 270.3 u

Point Group C2h

Orientation yx

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
1064 B3LYP cc-pVTZ NWChem 0.0 0.0
1067 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

ENERGY SPECTRUM