GENERAL INFO

Title: /DCM/adducts_DCM/add_ch3sh ch3sh-oh_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32942
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: CH5OS
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

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: -514.671307829 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.5365 0.5563 -0.1860 13.5492

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.7111 -29.2773 -33.5690 -3.0436 -1.1023 0.0191

JOB |

Energies

Energy Value Units
SCF Done: -514.671307828 Eh
Zero-point correction 0.054889 Eh
Thermal correction to Energy 0.062639 Eh
Thermal correction to Enthalpy 0.063584 Eh
Thermal correction to Gibbs Free Energy 0.020971 Eh
Sum of electronic and zero-point Energies -514.616418 Eh
Sum of electronic and thermal Energies -514.608668 Eh
Sum of electronic and thermal Enthalpies -514.607724 Eh
Sum of electronic and thermal Free Energies -514.650337 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.5365 0.5563 -0.1860 13.5492

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.7111 -29.2773 -33.5690 -3.0437 -1.1023 0.0191

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