GENERAL INFO

Title: /self_act_st_cycpr/self_act_st_cycpr_opt ts3n
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/3498
Program: Gaussian 16 ES64L-G16RevA.03
Author: Villares, Mario
Formula: C9H6OS8
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: -3607.44646444 Eh

Energy Value Units
HF -3607.4464644 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-22.1009 2.5561 3.5377 22.5278

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.1983 -153.3036 -158.5560 11.9733 -0.9917 7.3967

Report data Creative Commons License
This HTML file Creative Commons License