GENERAL INFO

Title: /Water/TS_water ch3och2ch3-OTf-ts_6311+Gd_aq
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32350
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C4H8F3O4S
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: -1156.13921288 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.3022 -1.1333 -9.8794 13.6168

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.0306 -91.2158 -146.8057 -0.3166 -21.6879 12.2657

JOB |

Energies

Energy Value Units
SCF Done: -1156.13921288 Eh
Zero-point correction 0.132549 Eh
Thermal correction to Energy 0.147009 Eh
Thermal correction to Enthalpy 0.147953 Eh
Thermal correction to Gibbs Free Energy 0.088337 Eh
Sum of electronic and zero-point Energies -1156.006664 Eh
Sum of electronic and thermal Energies -1155.992204 Eh
Sum of electronic and thermal Enthalpies -1155.991260 Eh
Sum of electronic and thermal Free Energies -1156.050876 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.3022 -1.1333 -9.8794 13.6168

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.0306 -91.2158 -146.8057 -0.3166 -21.6879 12.2657

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