GENERAL INFO

Title: /Water/TS_water ch3sh-OTf-ts_6311+Gd_aq
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32334
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C2H4F3O3S2
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: -1400.48914131 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0701 -1.9270 -11.5575 13.6849

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.9137 -87.1261 -163.1628 -5.3266 -14.0303 8.6594

JOB |

Energies

Energy Value Units
SCF Done: -1400.48914131 Eh
Zero-point correction 0.070876 Eh
Thermal correction to Energy 0.083784 Eh
Thermal correction to Enthalpy 0.084728 Eh
Thermal correction to Gibbs Free Energy 0.027582 Eh
Sum of electronic and zero-point Energies -1400.418266 Eh
Sum of electronic and thermal Energies -1400.405357 Eh
Sum of electronic and thermal Enthalpies -1400.404413 Eh
Sum of electronic and thermal Free Energies -1400.461559 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0701 -1.9270 -11.5575 13.6849

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.9137 -87.1261 -163.1628 -5.3266 -14.0303 8.6594

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