GENERAL INFO

Title: /Water/adducts_water/add_ch3sh ch3sh-cl_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32518
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: -899.145787766 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.4420 -1.2418 0.0057 12.5039

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.7079 -36.3394 -40.4161 -3.1950 0.0634 -0.0300

JOB |

Energies

Energy Value Units
SCF Done: -899.145787766 Eh
Zero-point correction 0.046105 Eh
Thermal correction to Energy 0.052278 Eh
Thermal correction to Enthalpy 0.053222 Eh
Thermal correction to Gibbs Free Energy 0.013816 Eh
Sum of electronic and zero-point Energies -899.099683 Eh
Sum of electronic and thermal Energies -899.093510 Eh
Sum of electronic and thermal Enthalpies -899.092565 Eh
Sum of electronic and thermal Free Energies -899.131971 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.4420 -1.2418 0.0057 12.5039

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.7079 -36.3395 -40.4161 -3.1950 0.0634 -0.0300

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