GENERAL INFO

Title: /SF/SF_sp ts_f_1ts1n
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/3263
Program: Gaussian 16 ES64L-G16RevA.03
Author: Villares, Mario
Formula: C9H6FOS
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: -919.880073980 Eh

Energy Value Units
HF -919.880074 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.5061 0.6336 3.3566 12.0024

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3728 -101.4647 -76.6508 0.6064 7.5250 9.4177

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