GENERAL INFO

Title: /reac_prod_actspec_cyc/sp s9h
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/3436
Program: Gaussian 16 ES64L-G16RevA.03
Author: Villares, Mario
Formula: HS9
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: -3584.68987561 Eh

Energy Value Units
HF -3584.6898756 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-14.3176 1.4051 4.5574 15.0910

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.8545 -126.6239 -127.5433 15.4149 10.6348 -7.4900

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