GENERAL INFO

Title: /Water/ch3-EG_LG_water ch3sch2ch3_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32745
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C3H8S
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: 0 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Water
Eps= 78.355300
Eps(inf)= 1.777849

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Energies

Energy Value Units
SCF Done: -517.387909229 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7096 1.7759 -0.0018 2.4650

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.7805 -32.3746 -35.8321 2.4760 -0.0003 0.0007

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Energies

Energy Value Units
SCF Done: -517.387909229 Eh
Zero-point correction 0.104393 Eh
Thermal correction to Energy 0.110527 Eh
Thermal correction to Enthalpy 0.111471 Eh
Thermal correction to Gibbs Free Energy 0.074996 Eh
Sum of electronic and zero-point Energies -517.283516 Eh
Sum of electronic and thermal Energies -517.277383 Eh
Sum of electronic and thermal Enthalpies -517.276439 Eh
Sum of electronic and thermal Free Energies -517.312913 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7096 1.7759 -0.0018 2.4650

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.7805 -32.3746 -35.8321 2.4760 -0.0003 0.0007

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