GENERAL INFO

Title: /TTF cat_TTF-OH2-CN2_spe
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/521657
Program: Gaussian 16 ES64L-G16RevA.03
Author: Sarfraz, Iqra
Formula: C8H2N2O2S4
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: -2158.44730837 Eh

Energy Value Units
HF -2158.4473084 Eh

Spin

S^2

S**2 before annihilation = 0.7701

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.3314 -0.0002 0.0309 10.3314

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.6321 -94.7004 -114.6149 0.0006 -0.1400 -0.0023

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