GENERAL INFO

Title: /Water/TS_water ch3cl-Ts-ts_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33437
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C8H10ClO3S
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: -1395.24821698 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.4345 -1.4010 -5.6414 13.7261

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2725 -105.5749 -158.5652 -9.8791 -3.5691 17.8432

JOB |

Energies

Energy Value Units
SCF Done: -1395.24821698 Eh
Zero-point correction 0.168277 Eh
Thermal correction to Energy 0.182484 Eh
Thermal correction to Enthalpy 0.183428 Eh
Thermal correction to Gibbs Free Energy 0.123770 Eh
Sum of electronic and zero-point Energies -1395.079940 Eh
Sum of electronic and thermal Energies -1395.065733 Eh
Sum of electronic and thermal Enthalpies -1395.064789 Eh
Sum of electronic and thermal Free Energies -1395.124447 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.4345 -1.4010 -5.6414 13.7261

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2725 -105.5749 -158.5652 -9.8791 -3.5691 17.8432

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