GENERAL INFO

Title: /Mechanism TS4C_anti
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/446089
Program: Gaussian 16 ES64L-G16RevC.01
Author: Wang-Yeuk, Kong
Formula: C11H9ClF14NS2
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: -3131.00175873 Eh

Spin

S^2

S**2 before annihilation = 0.8108

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6142 -1.1042 2.3682 2.6841

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.9221 -179.0971 -221.5964 -5.4416 11.8143 17.5188

JOB |

Energies

Energy Value Units
SCF Done: -3131.00175873 Eh
Zero-point correction 0.219336 Eh
Thermal correction to Energy 0.246916 Eh
Thermal correction to Enthalpy 0.247860 Eh
Thermal correction to Gibbs Free Energy 0.157696 Eh
Sum of electronic and zero-point Energies -3130.782423 Eh
Sum of electronic and thermal Energies -3130.754843 Eh
Sum of electronic and thermal Enthalpies -3130.753899 Eh
Sum of electronic and thermal Free Energies -3130.844063 Eh

Spin

S^2

S**2 before annihilation = 0.8108

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6142 -1.1042 2.3682 2.6841

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.9220 -179.0971 -221.5963 -5.4415 11.8143 17.5188

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