GENERAL INFO

Title: /DCM/adducts_DCM/add_ch3sch3 ch3sch3-cn_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33008
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C3H6NS
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -1 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: -571.052765237 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
15.8217 2.3774 -0.0741 15.9995

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.2831 -46.2613 -44.4210 2.1775 0.9570 1.4459

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Energies

Energy Value Units
SCF Done: -571.052765237 Eh
Zero-point correction 0.081414 Eh
Thermal correction to Energy 0.090283 Eh
Thermal correction to Enthalpy 0.091227 Eh
Thermal correction to Gibbs Free Energy 0.045443 Eh
Sum of electronic and zero-point Energies -570.971351 Eh
Sum of electronic and thermal Energies -570.962483 Eh
Sum of electronic and thermal Enthalpies -570.961538 Eh
Sum of electronic and thermal Free Energies -571.007322 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
15.8217 2.3774 -0.0741 15.9995

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.2831 -46.2613 -44.4210 2.1775 0.9570 1.4459

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