GENERAL INFO

Title: /S8F/S8F_sp sp_ts_f8_newts3oa_3
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/3318
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: -3707.45831964 Eh

Energy Value Units
HF -3707.4583196 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.4224 11.0202 3.4004 15.5445

Quadrupole moment

XX YY ZZ XY XZ YZ
-232.4480 -183.0791 -182.0669 -9.5134 -16.0404 -3.4118

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