GENERAL INFO

Title: /DCM/adducts_DCM/add_ch3sh ch3sh-nch33_6311+Gd_ch2cl2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32937
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C4H13NS
Calculation type: Single point Structure
Method(s): - 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 Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346

JOB |

Energies

Energy Value Units
SCF Done: -613.273338057 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6907 -1.2713 -0.7532 3.0698

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.2276 -46.0183 -50.2653 -5.3295 -0.8306 -0.8594

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