GENERAL INFO

Title: /self_act_st_cycpr/self_act_st_cycpr_opt tri_MECP_s8_cyclopropanone
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/3495
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: -3607.43709666 Eh

Energy Value Units
HF -3607.4370967 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-22.5894 -9.1323 0.9235 24.3831

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.6183 -193.9620 -150.4050 -26.0050 -0.5746 -3.5892

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