GENERAL INFO

Title: /S2F/S2F_sp f2_1ts4ob
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/3386
Program: Gaussian 16 ES64L-G16RevA.03
Author: Villares, Mario
Formula: C9H6FOS2
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: -1318.13412596 Eh

Energy Value Units
HF -1318.134126 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.1908 -6.8752 -0.5000 12.3033

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.3365 -101.9720 -104.0396 -7.1415 1.7381 8.4327

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