GENERAL INFO

Title: /S8F/S8F_sp f8_1int4s
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/3320
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: -3707.48344612 Eh

Energy Value Units
HF -3707.4834461 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-14.1851 2.9780 -4.2578 15.1068

Quadrupole moment

XX YY ZZ XY XZ YZ
-246.1925 -179.1251 -178.3832 2.7139 -7.2543 4.9150

Report data Creative Commons License
This HTML file Creative Commons License