GENERAL INFO

Title: /Water/adducts_water/add_ch3och2ch3 ch3och2ch3-sh_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32638
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: -593.359473673 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.8689 -1.6517 -1.3454 12.0585

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.0723 -48.9883 -48.5780 -6.5497 4.3574 0.1798

JOB |

Energies

Energy Value Units
SCF Done: -593.359473673 Eh
Zero-point correction 0.114704 Eh
Thermal correction to Energy 0.124229 Eh
Thermal correction to Enthalpy 0.125173 Eh
Thermal correction to Gibbs Free Energy 0.077377 Eh
Sum of electronic and zero-point Energies -593.244770 Eh
Sum of electronic and thermal Energies -593.235245 Eh
Sum of electronic and thermal Enthalpies -593.234300 Eh
Sum of electronic and thermal Free Energies -593.282097 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.8689 -1.6517 -1.3454 12.0585

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.0723 -48.9883 -48.5780 -6.5497 4.3574 0.1798

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