GENERAL INFO

Title: /Water/TS_water ch3ooh-sch2ch3-ts_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32241
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C3H9O2S
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: -668.472722342 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0068 -1.1419 -1.4143 2.7076

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.3724 -58.9752 -55.1333 15.2082 -16.5237 2.9319

JOB |

Energies

Energy Value Units
SCF Done: -668.472722342 Eh
Zero-point correction 0.118611 Eh
Thermal correction to Energy 0.128290 Eh
Thermal correction to Enthalpy 0.129234 Eh
Thermal correction to Gibbs Free Energy 0.082699 Eh
Sum of electronic and zero-point Energies -668.354112 Eh
Sum of electronic and thermal Energies -668.344432 Eh
Sum of electronic and thermal Enthalpies -668.343488 Eh
Sum of electronic and thermal Free Energies -668.390024 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0068 -1.1419 -1.4143 2.7076

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.3724 -58.9752 -55.1333 15.2082 -16.5237 2.9319

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