GENERAL INFO

Title: /Water/TS_water ch3och3-OTf-ts_6311+Gd_aq
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32335
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C3H6F3O4S
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: -1116.81026311 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6935 -1.8139 -10.4269 12.5225

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.7172 -82.4274 -144.0992 -4.0720 -9.6458 6.0982

JOB |

Energies

Energy Value Units
SCF Done: -1116.81026311 Eh
Zero-point correction 0.103956 Eh
Thermal correction to Energy 0.117317 Eh
Thermal correction to Enthalpy 0.118262 Eh
Thermal correction to Gibbs Free Energy 0.061697 Eh
Sum of electronic and zero-point Energies -1116.706307 Eh
Sum of electronic and thermal Energies -1116.692946 Eh
Sum of electronic and thermal Enthalpies -1116.692002 Eh
Sum of electronic and thermal Free Energies -1116.748567 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6935 -1.8139 -10.4269 12.5225

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.7172 -82.4274 -144.0992 -4.0720 -9.6458 6.0982

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