GENERAL INFO

Title: /Water/TS_water ch3seh-Ts-ts_6311+Gd_ch2cl2_aq
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32292
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C8H11O3SeS
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: -3337.14552809 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.3352 -1.1022 -7.9334 13.8795

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.7833 -114.0773 -177.9554 -9.9912 0.7418 18.3262

JOB |

Energies

Energy Value Units
SCF Done: -3337.14552809 Eh
Zero-point correction 0.173865 Eh
Thermal correction to Energy 0.189504 Eh
Thermal correction to Enthalpy 0.190448 Eh
Thermal correction to Gibbs Free Energy 0.126299 Eh
Sum of electronic and zero-point Energies -3336.971663 Eh
Sum of electronic and thermal Energies -3336.956024 Eh
Sum of electronic and thermal Enthalpies -3336.955080 Eh
Sum of electronic and thermal Free Energies -3337.019229 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.3352 -1.1022 -7.9334 13.8795

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.7833 -114.0773 -177.9554 -9.9912 0.7418 18.3262

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