GENERAL INFO

Title: /S7F/S7F_sp f7_1int1o
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/3346
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: -3309.21574396 Eh

Energy Value Units
HF -3309.215744 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.1532 6.8448 4.5034 14.6572

Quadrupole moment

XX YY ZZ XY XZ YZ
-219.9633 -184.1087 -164.4739 36.8016 14.2526 -11.1850

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