GENERAL INFO

Title: /TTF cat_TTF-OH2_spe
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/521659
Program: Gaussian 16 ES64L-G16RevA.03
Author: Sarfraz, Iqra
Formula: C6H4O2S4
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: -1974.01909587 Eh

Energy Value Units
HF -1974.0190959 Eh

Spin

S^2

S**2 before annihilation = 0.7628

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1809 1.3109 1.1622 2.1127

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.4511 -80.8694 -94.6112 4.9902 4.7419 3.1085

Report data Creative Commons License
This HTML file Creative Commons License