GENERAL INFO

Title: ts_SO2_release
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/97555
Program: Gaussian 16 AM64L-G16RevA.03
Author: Rocha Guimaraes, Ana Beatriz
Formula: C11H12BrF3O2S
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 DiChloroEthane
Eps= 10.125000
Eps(inf)= 2.087447

JOB |

Energies

Energy Value Units
SCF Done: -3847.58564186 Eh
Zero-point correction 0.211303 Eh
Thermal correction to Energy 0.232459 Eh
Thermal correction to Enthalpy 0.233403 Eh
Thermal correction to Gibbs Free Energy 0.152414 Eh
Sum of electronic and zero-point Energies -3847.374339 Eh
Sum of electronic and thermal Energies -3847.353183 Eh
Sum of electronic and thermal Enthalpies -3847.352239 Eh
Sum of electronic and thermal Free Energies -3847.433228 Eh

Spin

S^2

S**2 before annihilation = 2.0121

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7635 -2.8400 1.3681 4.1921

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.0099 -116.5382 -128.0429 -3.4459 -4.2192 -10.1846

JOB |

Energies

Energy Value Units
SCF Done: -3847.58564186 Eh
Zero-point correction 0.211303 Eh
Thermal correction to Energy 0.232459 Eh
Thermal correction to Enthalpy 0.233403 Eh
Thermal correction to Gibbs Free Energy 0.152414 Eh
Sum of electronic and zero-point Energies -3847.374339 Eh
Sum of electronic and thermal Energies -3847.353183 Eh
Sum of electronic and thermal Enthalpies -3847.352239 Eh
Sum of electronic and thermal Free Energies -3847.433228 Eh

Spin

S^2

S**2 before annihilation = 2.0121

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7635 -2.8400 1.3681 4.1921

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.0099 -116.5382 -128.0429 -3.4459 -4.2192 -10.1846

Report data Creative Commons License
This HTML file Creative Commons License