GENERAL INFO

Title: /reac_prod_actspec_cyc/sp s3_open
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/3448
Program: Gaussian 16 ES64L-G16RevA.03
Author: Villares, Mario
Formula: S3
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 CS NOp 2

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: -1194.89191217 Eh

Energy Value Units
HF -1194.8919122 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0022 2.1344 0.0000 2.1344

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.9661 -54.5738 -53.8695 -0.0070 -0.0000 -0.0000

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