GENERAL INFO

Title: /TTF cat_TTF-OH-CN-trans_spe
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/521663
Program: Gaussian 16 ES64L-G16RevA.03
Author: Sarfraz, Iqra
Formula: C7H3NOS4
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: -1991.01251089 Eh

Energy Value Units
HF -1991.0125109 Eh

Spin

S^2

S**2 before annihilation = 0.7630

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7045 0.5331 -0.0001 6.7256

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.8730 -83.3691 -100.1370 20.6028 -0.0011 0.0018

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