GENERAL INFO

Title: /Water/adducts_water/add_ch3sh ch3sh-och2ch3_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32510
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C3H9OS
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: -593.340253654 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6629 2.3079 1.7957 5.5040

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.9598 -46.0549 -44.0873 0.3794 -2.4290 1.4258

JOB |

Energies

Energy Value Units
SCF Done: -593.340253654 Eh
Zero-point correction 0.113331 Eh
Thermal correction to Energy 0.122829 Eh
Thermal correction to Enthalpy 0.123774 Eh
Thermal correction to Gibbs Free Energy 0.075253 Eh
Sum of electronic and zero-point Energies -593.226923 Eh
Sum of electronic and thermal Energies -593.217424 Eh
Sum of electronic and thermal Enthalpies -593.216480 Eh
Sum of electronic and thermal Free Energies -593.265000 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6629 2.3079 1.7957 5.5040

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.9598 -46.0549 -44.0873 0.3794 -2.4290 1.4258

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