GENERAL INFO

Title: /DCM/adducts_DCM/add_ch3sh ch3sh-cn_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32940
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C2H4NS
Calculation type: Geometry optimization Minimum
Method(s): b3lyp - 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: -531.727117776

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.7668 -1.4940 0.2025 9.8824

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.2755 -38.5747 -37.7545 2.2306 -0.8677 -1.1960

JOB |

Energies

Energy Value Units
SCF Done: -531.727117776
Zero-point correction 0.051780 Eh
Thermal correction to Energy 0.059179 Eh
Thermal correction to Enthalpy 0.060123 Eh
Thermal correction to Gibbs Free Energy 0.018846 Eh
Sum of electronic and zero-point Energies -531.675338 Eh
Sum of electronic and thermal Energies -531.667939 Eh
Sum of electronic and thermal Enthalpies -531.666994 Eh
Sum of electronic and thermal Free Energies -531.708272 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.7668 -1.4940 0.2025 9.8824

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.2755 -38.5747 -37.7545 2.2306 -0.8677 -1.1960

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