GENERAL INFO

Title: ch3cooch3-oTs-ts_6311+Gd_aq
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/35129
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C10H13O5S
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: -1163.55797884 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-14.5535 2.1675 -5.3079 15.6422

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.9760 -107.2440 -116.6773 24.3490 9.8587 6.9036

JOB |

Energies

Energy Value Units
SCF Done: -1163.55797884 Eh
Zero-point correction 0.218055 Eh
Thermal correction to Energy 0.235891 Eh
Thermal correction to Enthalpy 0.236835 Eh
Thermal correction to Gibbs Free Energy 0.167547 Eh
Sum of electronic and zero-point Energies -1163.339924 Eh
Sum of electronic and thermal Energies -1163.322088 Eh
Sum of electronic and thermal Enthalpies -1163.321143 Eh
Sum of electronic and thermal Free Energies -1163.390432 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-14.5535 2.1675 -5.3079 15.6422

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.9760 -107.2440 -116.6773 24.3490 9.8587 6.9036

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