GENERAL INFO

Title: /S7F/S7F_sp ts_f7_1ts1n
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/3345
Program: Gaussian 16 ES64L-G16RevA.03
Author: Villares, Mario
Formula: C9H6FOS7
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: -3309.20253167 Eh

Energy Value Units
HF -3309.2025317 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2195 -6.8789 -3.5403 9.3325

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.2254 -180.5836 -158.6942 26.0984 6.1189 -12.8065

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