GENERAL INFO

Title: /S9/S9_sp s9_int3ob
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/3299
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: -819.970996895 Eh

Energy Value Units
HF -819.9709969 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9053 -3.5461 -0.0085 4.5843

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.9183 -63.5086 -74.5765 4.8726 0.0144 -0.0254

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