GENERAL INFO

Title: /Water/TS_water ch3ph2-oTs-ts_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32327
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C8H12O3PS
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: -1277.52092805 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.3915 -1.7515 3.8286 11.2120

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.5633 -114.9622 -101.4969 5.9093 12.1113 -12.7818

JOB |

Energies

Energy Value Units
SCF Done: -1277.52092805 Eh
Zero-point correction 0.182072 Eh
Thermal correction to Energy 0.198263 Eh
Thermal correction to Enthalpy 0.199207 Eh
Thermal correction to Gibbs Free Energy 0.135407 Eh
Sum of electronic and zero-point Energies -1277.338857 Eh
Sum of electronic and thermal Energies -1277.322665 Eh
Sum of electronic and thermal Enthalpies -1277.321721 Eh
Sum of electronic and thermal Free Energies -1277.385521 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.3915 -1.7515 3.8286 11.2120

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.5633 -114.9622 -101.4969 5.9093 12.1113 -12.7818

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