GENERAL INFO

Title: ch3cooh-oTs-ts_6311+Gd_aq
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/35150
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C9H11O5S
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: -1124.22549746 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.9684 1.9071 -5.5084 15.1359

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.7210 -100.5325 -111.7462 24.6030 11.6308 6.3342

JOB |

Energies

Energy Value Units
SCF Done: -1124.22549746 Eh
Zero-point correction 0.190401 Eh
Thermal correction to Energy 0.206618 Eh
Thermal correction to Enthalpy 0.207563 Eh
Thermal correction to Gibbs Free Energy 0.142805 Eh
Sum of electronic and zero-point Energies -1124.035097 Eh
Sum of electronic and thermal Energies -1124.018879 Eh
Sum of electronic and thermal Enthalpies -1124.017935 Eh
Sum of electronic and thermal Free Energies -1124.082692 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.9684 1.9071 -5.5084 15.1359

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.7210 -100.5325 -111.7462 24.6030 11.6308 6.3342

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