GENERAL INFO

Title: /anthracene-TTF cat_An-TTF-CN2_spe
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/521677
Program: Gaussian 16 ES64L-G16RevA.03
Author: Sarfraz, Iqra
Formula: C22H10N2S4
Calculation type: Single point Structure
Method(s): wb97xd - Grimme-D2

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 1 2

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2546.33159378 Eh

Energy Value Units
HF -2546.3315938 Eh

Spin

S^2

S**2 before annihilation = 0.7860

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.1541 -0.0000 -0.4773 13.1628

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.4607 -150.7609 -164.8624 -0.0004 39.6056 -0.0000

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