GENERAL INFO

Title: /Water/TS_water ch3hcooo-oTs-ts_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33425
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C9H11O6S
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: -1199.36517412 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9973 -4.0953 8.8281 10.1829

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.3598 -104.0157 -128.4881 14.5593 -10.3467 -4.4931

JOB |

Energies

Energy Value Units
SCF Done: -1199.36517412 Eh
Zero-point correction 0.193868 Eh
Thermal correction to Energy 0.211131 Eh
Thermal correction to Enthalpy 0.212076 Eh
Thermal correction to Gibbs Free Energy 0.144258 Eh
Sum of electronic and zero-point Energies -1199.171307 Eh
Sum of electronic and thermal Energies -1199.154043 Eh
Sum of electronic and thermal Enthalpies -1199.153098 Eh
Sum of electronic and thermal Free Energies -1199.220916 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9973 -4.0953 8.8282 10.1829

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.3598 -104.0157 -128.4881 14.5593 -10.3467 -4.4931

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