GENERAL INFO

Title: int_i_spe
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/312103
Program: Gaussian 16 ES64L-G16RevA.03
Author: Artigas Ruf, Albert
Formula: C14H17NO2S
Calculation type: Single point Structure
Method(s): RB3LYP - Grimme-D3

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 o-DiChloroBenzene
Eps= 9.994900
Eps(inf)= 2.407152

JOB |

Energies

Energy Value Units
SCF Done: -1147.39649623 Eh

Energy Value Units
HF -1147.3964962 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4228 6.3264 -1.8370 6.7396

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.9806 -119.9333 -115.1439 4.6820 -1.5903 6.9081

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