GENERAL INFO

Title: /reac_prod_actspec_cyc/sp s9_open
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/3452
Program: Gaussian 16 ES64L-G16RevA.03
Author: Villares, Mario
Formula: S9
Calculation type: Single point Structure
Method(s): RwB97XD - Grimme-D2

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: -2 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: -3584.23005481 Eh

Energy Value Units
HF -3584.2300548 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0757 5.1731 -2.7701 5.8686

Quadrupole moment

XX YY ZZ XY XZ YZ
-263.5854 -141.4283 -138.1725 -17.6704 -19.1137 -1.2667

Report data Creative Commons License
This HTML file Creative Commons License