GENERAL INFO

Title: /Water/TS_water ch3ooh-sh-ts_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32244
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: CH5O2S
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: -589.831178423 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1860 -0.3555 -0.6324 1.3903

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.4314 -41.4860 -42.5522 6.3097 -21.6269 1.0608

JOB |

Energies

Energy Value Units
SCF Done: -589.831178423 Eh
Zero-point correction 0.059429 Eh
Thermal correction to Energy 0.066755 Eh
Thermal correction to Enthalpy 0.067699 Eh
Thermal correction to Gibbs Free Energy 0.028017 Eh
Sum of electronic and zero-point Energies -589.771750 Eh
Sum of electronic and thermal Energies -589.764424 Eh
Sum of electronic and thermal Enthalpies -589.763479 Eh
Sum of electronic and thermal Free Energies -589.803161 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1860 -0.3555 -0.6324 1.3903

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.4314 -41.4860 -42.5522 6.3097 -21.6269 1.0608

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