GENERAL INFO

Title: /benzene-TTF dicat_Bz-TTF_spe
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/521776
Program: Gaussian 16 ES64L-G16RevA.03
Author: Sarfraz, Iqra
Formula: C12H8S4
Calculation type: Single point Structure
Method(s): wb97xd - Grimme-D2

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2054.29373501 Eh

Energy Value Units
HF -2054.293735 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0021 -0.0004 0.0019 0.0028

Quadrupole moment

XX YY ZZ XY XZ YZ
84.3141 -89.7371 -111.6162 0.0058 0.0024 0.0056

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