GENERAL INFO

Title: /S8F/S8F_sp f8_1ts3s
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/3323
Program: Gaussian 16 ES64L-G16RevA.03
Author: Villares, Mario
Formula: C9H6FOS8
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: -3707.45484191 Eh

Energy Value Units
HF -3707.4548419 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0877 -9.5063 3.7864 10.2330

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.4452 -207.5912 -178.1452 26.1827 11.1520 1.9006

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