GENERAL INFO

Title: ts_SO2_release
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/97539
Program: Gaussian 16 AM64L-G16RevA.03
Author: Rocha Guimaraes, Ana Beatriz
Formula: C11H12ClF3O2S
Calculation type: Geometry optimization TS
Method(s): UB3LYP - Grimme-D3(BJ)
Temperature 298.150 298.150 K
Pressure 1.00000 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 3

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Acetonitrile
Eps= 35.688000
Eps(inf)= 1.806874

JOB |

Energies

Energy Value Units
SCF Done: -1733.77690996 Eh
Zero-point correction 0.211514 Eh
Thermal correction to Energy 0.232288 Eh
Thermal correction to Enthalpy 0.233232 Eh
Thermal correction to Gibbs Free Energy 0.153641 Eh
Sum of electronic and zero-point Energies -1733.565396 Eh
Sum of electronic and thermal Energies -1733.544622 Eh
Sum of electronic and thermal Enthalpies -1733.543678 Eh
Sum of electronic and thermal Free Energies -1733.623269 Eh

Spin

S^2

S**2 before annihilation = 2.0084

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5657 2.6173 -0.1581 3.0540

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.4326 -108.9615 -123.4055 4.7476 5.9011 -3.1359

JOB |

Energies

Energy Value Units
SCF Done: -1733.77690996 Eh
Zero-point correction 0.211514 Eh
Thermal correction to Energy 0.232288 Eh
Thermal correction to Enthalpy 0.233232 Eh
Thermal correction to Gibbs Free Energy 0.153641 Eh
Sum of electronic and zero-point Energies -1733.565396 Eh
Sum of electronic and thermal Energies -1733.544622 Eh
Sum of electronic and thermal Enthalpies -1733.543678 Eh
Sum of electronic and thermal Free Energies -1733.623269 Eh

Spin

S^2

S**2 before annihilation = 2.0084

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5657 2.6173 -0.1581 3.0540

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.4326 -108.9615 -123.4055 4.7476 5.9011 -3.1359

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