GENERAL INFO

Title: /Water/adducts_water/add_ch3oh ch3oh-sch2ch3_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32664
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: -593.351810389 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.9974 0.3868 -0.3822 10.0121

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.2620 -44.8804 -48.4950 8.4098 -0.9291 -0.0814

JOB |

Energies

Energy Value Units
SCF Done: -593.351810389 Eh
Zero-point correction 0.117353 Eh
Thermal correction to Energy 0.126760 Eh
Thermal correction to Enthalpy 0.127704 Eh
Thermal correction to Gibbs Free Energy 0.079722 Eh
Sum of electronic and zero-point Energies -593.234458 Eh
Sum of electronic and thermal Energies -593.225051 Eh
Sum of electronic and thermal Enthalpies -593.224107 Eh
Sum of electronic and thermal Free Energies -593.272088 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.9973 0.3868 -0.3822 10.0121

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.2620 -44.8804 -48.4950 8.4098 -0.9291 -0.0814

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