GENERAL INFO

Title: /Water/TS_water ch3och3-sh-ts_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32433
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C2H7OS
Calculation type: Geometry optimization TS
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: -553.973470183 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9408 -1.7771 1.1622 2.3225

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.4729 -42.2708 -37.9558 -10.6834 -2.3413 2.0598

JOB |

Energies

Energy Value Units
SCF Done: -553.973470183 Eh
Zero-point correction 0.084175 Eh
Thermal correction to Energy 0.091511 Eh
Thermal correction to Enthalpy 0.092456 Eh
Thermal correction to Gibbs Free Energy 0.052828 Eh
Sum of electronic and zero-point Energies -553.889296 Eh
Sum of electronic and thermal Energies -553.881959 Eh
Sum of electronic and thermal Enthalpies -553.881015 Eh
Sum of electronic and thermal Free Energies -553.920643 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9408 -1.7771 1.1622 2.3225

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.4729 -42.2708 -37.9558 -10.6834 -2.3413 2.0598

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