GENERAL INFO

Title: /S9H/S9H_sp ts_f9_1ts1n
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/3271
Program: Gaussian 16 ES64L-G16RevA.03
Author: Villares, Mario
Formula: C9H7OS9
Calculation type: Single point Structure
Method(s): RwB97XD - Grimme-D2

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: -1 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: -4006.40423402 Eh

Energy Value Units
HF -4006.404234 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.3954 -6.0945 -4.1734 11.9513

Quadrupole moment

XX YY ZZ XY XZ YZ
-213.6578 -182.2301 -194.2594 12.8146 29.5441 -18.7091

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