GENERAL INFO

Title: /S9/S9_sp s9_ts3ob
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/3294
Program: Gaussian 16 ES64L-G16RevA.03
Author: Villares, Mario
Formula: C9H6OS
Calculation type: Single point Structure
Method(s): RwB97XD - Grimme-D2

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent n,n-DiMethylFormamide
Eps= 37.219000
Eps(inf)= 2.046330

JOB |

Energies

Energy Value Units
SCF Done: -819.960154132 Eh

Energy Value Units
HF -819.9601541 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4983 -1.2741 -0.2017 4.6796

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.5531 -63.7680 -74.2741 -0.5716 -0.0290 -1.5075

Report data Creative Commons License
This HTML file Creative Commons License