GENERAL INFO

Title: /Water/adducts_water/add_ch3cl ch3cl-sh_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32717
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: CH4ClS
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: -899.105518530 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.4667 0.0670 0.0151 13.4669

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.5325 -41.5796 -41.6061 -0.2103 -0.0435 -0.0020

JOB |

Energies

Energy Value Units
SCF Done: -899.105518530 Eh
Zero-point correction 0.044261 Eh
Thermal correction to Energy 0.051405 Eh
Thermal correction to Enthalpy 0.052349 Eh
Thermal correction to Gibbs Free Energy 0.010137 Eh
Sum of electronic and zero-point Energies -899.061257 Eh
Sum of electronic and thermal Energies -899.054114 Eh
Sum of electronic and thermal Enthalpies -899.053169 Eh
Sum of electronic and thermal Free Energies -899.095381 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.4667 0.0670 0.0151 13.4669

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.5325 -41.5796 -41.6061 -0.2103 -0.0435 -0.0020

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