GENERAL INFO

Title: /Water/TS_water ch3och3-Ts-ts_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33441
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C9H13O4S
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: -1050.12385083 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.0297 -1.4378 -7.6125 14.3084

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.8361 -103.1903 -154.9714 -10.2491 -3.2731 13.3237

JOB |

Energies

Energy Value Units
SCF Done: -1050.12385083 Eh
Zero-point correction 0.208222 Eh
Thermal correction to Energy 0.224118 Eh
Thermal correction to Enthalpy 0.225063 Eh
Thermal correction to Gibbs Free Energy 0.162584 Eh
Sum of electronic and zero-point Energies -1049.915629 Eh
Sum of electronic and thermal Energies -1049.899732 Eh
Sum of electronic and thermal Enthalpies -1049.898788 Eh
Sum of electronic and thermal Free Energies -1049.961267 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.0297 -1.4378 -7.6125 14.3084

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.8361 -103.1903 -154.9714 -10.2491 -3.2731 13.3237

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