GENERAL INFO

Title: /Water/adducts_water/add_sch2ch3 ch3sch2ch3-oh_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32481
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: -593.360439179 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.2056 3.1207 0.1788 13.5705

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.0796 -41.3652 -45.6615 -1.5173 0.5091 0.0484

JOB |

Energies

Energy Value Units
SCF Done: -593.360439179 Eh
Zero-point correction 0.113889 Eh
Thermal correction to Energy 0.123916 Eh
Thermal correction to Enthalpy 0.124860 Eh
Thermal correction to Gibbs Free Energy 0.076596 Eh
Sum of electronic and zero-point Energies -593.246551 Eh
Sum of electronic and thermal Energies -593.236523 Eh
Sum of electronic and thermal Enthalpies -593.235579 Eh
Sum of electronic and thermal Free Energies -593.283844 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.2056 3.1207 0.1788 13.5705

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.0796 -41.3652 -45.6615 -1.5173 0.5091 0.0484

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