GENERAL INFO

Title: /Water/TS_water ch3cf3-Ts-ts_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33448
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C9H10F3O3S
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: -1272.68621135 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.7489 -1.3316 -4.1080 8.8710

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.3792 -106.6606 -127.4974 -4.8648 11.8336 4.6405

JOB |

Energies

Energy Value Units
SCF Done: -1272.68621135 Eh
Zero-point correction 0.178061 Eh
Thermal correction to Energy 0.195737 Eh
Thermal correction to Enthalpy 0.196681 Eh
Thermal correction to Gibbs Free Energy 0.126132 Eh
Sum of electronic and zero-point Energies -1272.508151 Eh
Sum of electronic and thermal Energies -1272.490474 Eh
Sum of electronic and thermal Enthalpies -1272.489530 Eh
Sum of electronic and thermal Free Energies -1272.560079 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.7489 -1.3316 -4.1080 8.8710

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.3792 -106.6606 -127.4974 -4.8648 11.8336 4.6405

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