GENERAL INFO

Title: /S9H/S9H_sp f9_1int1o_3
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/3273
Program: Gaussian 16 ES64L-G16RevA.03
Author: Villares, Mario
Formula: C9H7OS9
Calculation type: Single point Structure
Method(s): RwB97XD - Grimme-D2

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: -1 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: -4006.41801928 Eh

Energy Value Units
HF -4006.4180193 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-16.8523 8.7626 4.2713 19.4686

Quadrupole moment

XX YY ZZ XY XZ YZ
-276.2520 -191.5849 -184.7798 30.4095 14.6134 -6.6969

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