GENERAL INFO

Title: ch3nc5h5-oTf-ts_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/66992
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C7H8F3NO3S
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: 0 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346

JOB |

Energies

Energy Value Units
SCF Done: -1249.88939015 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.8576 -2.8397 -3.2918 14.5236

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.6010 -94.1598 -100.8162 10.1714 13.9907 -7.3324

JOB |

Energies

Energy Value Units
SCF Done: -1249.88939015 Eh
Zero-point correction 0.154658 Eh
Thermal correction to Energy 0.169714 Eh
Thermal correction to Enthalpy 0.170658 Eh
Thermal correction to Gibbs Free Energy 0.108464 Eh
Sum of electronic and zero-point Energies -1249.734732 Eh
Sum of electronic and thermal Energies -1249.719676 Eh
Sum of electronic and thermal Enthalpies -1249.718732 Eh
Sum of electronic and thermal Free Energies -1249.780926 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.8576 -2.8397 -3.2918 14.5236

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.6010 -94.1598 -100.8162 10.1714 13.9907 -7.3324

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