GENERAL INFO

Title: 07_X_spe
Browse item: https://iochem.udg.edu:443/browse/handle/100/6223
Program: Gaussian 16 ES64L-G16RevB.01
Author: Artigas, Albert
Formula: C15H17NO2S
Calculation type: Single point Structure
Method(s): RM06L - 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: -1185.28800420 Eh

Energy Value Units
HF -1185.2880042 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3762 4.7180 -2.4065 6.2809

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.3667 -120.6332 -117.0849 4.9911 0.5270 2.6077

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