GENERAL INFO

Title: /Reaction_Profile TS3_1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/479974
Program: Gaussian 16 ES64L-G16RevC.01
Author: Wang-Yeuk, Kong
Formula: C17H14F5O2S
Calculation type: Geometry optimization TS
Method(s): UwB97XD
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 2

JOB |

Energies

Energy Value Units
SCF Done: -1704.07019337 Eh

Spin

S^2

S**2 before annihilation = 0.7635

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0254 0.2034 -3.2186 5.1580

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.8351 -138.2558 -138.4955 0.1596 -5.0836 1.1187

JOB |

Energies

Energy Value Units
SCF Done: -1704.07019337 Eh
Zero-point correction 0.281305 Eh
Thermal correction to Energy 0.303238 Eh
Thermal correction to Enthalpy 0.304182 Eh
Thermal correction to Gibbs Free Energy 0.226729 Eh
Sum of electronic and zero-point Energies -1703.788888 Eh
Sum of electronic and thermal Energies -1703.766955 Eh
Sum of electronic and thermal Enthalpies -1703.766011 Eh
Sum of electronic and thermal Free Energies -1703.843464 Eh

Spin

S^2

S**2 before annihilation = 0.7635

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0254 0.2034 -3.2186 5.1580

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.8351 -138.2558 -138.4955 0.1596 -5.0836 1.1187

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