GENERAL INFO

Title: /Water/TS_water ch3sch3-oh-ts_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32447
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: -553.981538185 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7177 -0.0103 2.1195 2.7282

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.3688 -36.8593 -38.9767 -8.8533 4.6765 -0.2466

JOB |

Energies

Energy Value Units
SCF Done: -553.981538185 Eh
Zero-point correction 0.085663 Eh
Thermal correction to Energy 0.093079 Eh
Thermal correction to Enthalpy 0.094023 Eh
Thermal correction to Gibbs Free Energy 0.054072 Eh
Sum of electronic and zero-point Energies -553.895875 Eh
Sum of electronic and thermal Energies -553.888459 Eh
Sum of electronic and thermal Enthalpies -553.887515 Eh
Sum of electronic and thermal Free Energies -553.927466 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7177 -0.0103 2.1195 2.7282

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.3688 -36.8593 -38.9767 -8.8533 4.6765 -0.2466

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