GENERAL INFO

Title: /Water/TS_water ch3sh-Ts-ts_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33438
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C8H11O3S2
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: -1333.80193711 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.2460 -1.0466 -8.1985 13.9565

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.2263 -108.3665 -171.4173 -10.4879 0.6823 17.7130

JOB |

Energies

Energy Value Units
SCF Done: -1333.80193711 Eh
Zero-point correction 0.174964 Eh
Thermal correction to Energy 0.190363 Eh
Thermal correction to Enthalpy 0.191307 Eh
Thermal correction to Gibbs Free Energy 0.129231 Eh
Sum of electronic and zero-point Energies -1333.626973 Eh
Sum of electronic and thermal Energies -1333.611574 Eh
Sum of electronic and thermal Enthalpies -1333.610630 Eh
Sum of electronic and thermal Free Energies -1333.672706 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.2460 -1.0466 -8.1985 13.9565

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.2263 -108.3665 -171.4173 -10.4879 0.6823 17.7130

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