GENERAL INFO

Title: /Water/adducts_water/add_ch3cl ch3cl-sch2ch3_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32724
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C3H8ClS
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 Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -977.738715001 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6257 0.5635 0.0087 5.6539

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.8701 -55.7754 -54.5892 0.6301 0.1241 0.1431

JOB |

Energies

Energy Value Units
SCF Done: -977.738715001 Eh
Zero-point correction 0.103573 Eh
Thermal correction to Energy 0.112946 Eh
Thermal correction to Enthalpy 0.113890 Eh
Thermal correction to Gibbs Free Energy 0.063681 Eh
Sum of electronic and zero-point Energies -977.635142 Eh
Sum of electronic and thermal Energies -977.625769 Eh
Sum of electronic and thermal Enthalpies -977.624825 Eh
Sum of electronic and thermal Free Energies -977.675034 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6257 0.5635 0.0087 5.6539

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.8701 -55.7754 -54.5892 0.6301 0.1241 0.1431

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