GENERAL INFO

Title: /Reaction_Profile TS2_3anti
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/479972
Program: Gaussian 16 ES64L-G16RevC.01
Author: Wang-Yeuk, Kong
Formula: C12H12ClF10O2S2
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: -2869.99782596 Eh

Spin

S^2

S**2 before annihilation = 0.7792

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0982 0.4271 1.7547 1.8086

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.9501 -168.0032 -164.8654 -16.7747 -3.5051 9.1825

JOB |

Energies

Energy Value Units
SCF Done: -2869.99782596 Eh
Zero-point correction 0.250516 Eh
Thermal correction to Energy 0.276741 Eh
Thermal correction to Enthalpy 0.277685 Eh
Thermal correction to Gibbs Free Energy 0.189922 Eh
Sum of electronic and zero-point Energies -2869.747310 Eh
Sum of electronic and thermal Energies -2869.721085 Eh
Sum of electronic and thermal Enthalpies -2869.720141 Eh
Sum of electronic and thermal Free Energies -2869.807904 Eh

Spin

S^2

S**2 before annihilation = 0.7792

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0982 0.4271 1.7547 1.8086

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.9500 -168.0032 -164.8654 -16.7747 -3.5051 9.1825

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