GENERAL INFO

Title: /S9/S9_sp s9_ts1o
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/3297
Program: Gaussian 16 ES64L-G16RevA.03
Author: Villares, Mario
Formula: C9H6OS9
Calculation type: Single point Structure
Method(s): RwB97XD - Grimme-D2

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: -2 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: -4005.94687303 Eh

Energy Value Units
HF -4005.946873 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5025 -0.0436 -12.3048 13.9174

Quadrupole moment

XX YY ZZ XY XZ YZ
-277.9307 -197.4253 -218.4452 17.0647 17.1869 -10.7895

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