GENERAL INFO

Title: /S2F/S2F_sp f2_1int3oa
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/3389
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: -1318.17900333 Eh

Energy Value Units
HF -1318.1790033 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
14.2576 1.4616 -0.0488 14.3324

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.7579 -119.9938 -89.3093 -13.8171 1.2185 4.9653

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