GENERAL INFO

Title: /self_act_st/self_act_st_sp sing_MECP_s8
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/3461
Program: Gaussian 16 ES64L-G16RevA.03
Author: Villares, Mario
Formula: S8
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: -3185.66808167 Eh

Energy Value Units
HF -3185.6680817 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0968 0.4859 0.0392 0.4970

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.7639 -104.0958 -101.7194 -0.1463 -1.4708 -0.0084

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