GENERAL INFO

Title: /reac_prod_actspec_cyc/sp s5
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/3435
Program: Gaussian 16 ES64L-G16RevA.03
Author: Villares, Mario
Formula: S5
Calculation type: Single point Structure
Method(s): RwB97XD - Grimme-D2

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 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: -1991.05872401 Eh

Energy Value Units
HF -1991.058724 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0154 -0.6083 -0.0188 0.6088

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.6454 -61.3183 -66.4430 0.0062 0.0015 0.0919

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