GENERAL INFO

Title: /S8F/S8F_sp f8_1ts4s
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/3322
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: -3707.46077466 Eh

Energy Value Units
HF -3707.4607747 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3442 6.4462 -5.0711 10.3691

Quadrupole moment

XX YY ZZ XY XZ YZ
-218.8494 -182.7797 -181.4775 -5.0539 -7.9000 5.5693

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