GENERAL INFO

Title: /Water/TS_water ch3sch3-OTf-ts_6311+Gd_aq
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32351
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C3H6F3O3S2
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: -1439.80197965 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.7915 2.0283 -10.2534 13.6578

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.9416 -102.0210 -154.2857 1.4036 -20.2170 28.3311

JOB |

Energies

Energy Value Units
SCF Done: -1439.80197965 Eh
Zero-point correction 0.101988 Eh
Thermal correction to Energy 0.115735 Eh
Thermal correction to Enthalpy 0.116679 Eh
Thermal correction to Gibbs Free Energy 0.058893 Eh
Sum of electronic and zero-point Energies -1439.699992 Eh
Sum of electronic and thermal Energies -1439.686245 Eh
Sum of electronic and thermal Enthalpies -1439.685301 Eh
Sum of electronic and thermal Free Energies -1439.743087 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.7915 2.0283 -10.2534 13.6578

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.9416 -102.0210 -154.2857 1.4036 -20.2170 28.3311

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