GENERAL INFO

Title: /reac_prod_actspec_cyc/sp s2_radical
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/3449
Program: Gaussian 16 ES64L-G16RevA.03
Author: Villares, Mario
Formula: S2
Calculation type: Single point Structure
Method(s): UwB97XD - Grimme-D2

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 3

Full point group
Full point group D*H NOp 8

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: -796.400686227 Eh

Energy Value Units
HF -796.4006862 Eh

Spin

S^2

S**2 before annihilation = 2.0126

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-25.8421 -25.8421 -23.6349 0.0000 0.0000 0.0000

Report data Creative Commons License
This HTML file Creative Commons License