GENERAL INFO

Title: /Water/TS_water ch3hcooo-sh-ts_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33431
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C2H5O3S
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: -703.213563824 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7181 -0.6508 4.7597 7.4683

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.0509 -55.4353 -47.3837 -4.3596 3.3751 -5.0963

JOB |

Energies

Energy Value Units
SCF Done: -703.213563824 Eh
Zero-point correction 0.069635 Eh
Thermal correction to Energy 0.078307 Eh
Thermal correction to Enthalpy 0.079251 Eh
Thermal correction to Gibbs Free Energy 0.034499 Eh
Sum of electronic and zero-point Energies -703.143928 Eh
Sum of electronic and thermal Energies -703.135257 Eh
Sum of electronic and thermal Enthalpies -703.134313 Eh
Sum of electronic and thermal Free Energies -703.179065 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7181 -0.6508 4.7597 7.4683

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.0509 -55.4353 -47.3837 -4.3596 3.3751 -5.0963

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