GENERAL INFO

Title: /Mechanism TS2C_anti
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/446083
Program: Gaussian 16 ES64L-G16RevC.01
Author: Wang-Yeuk, Kong
Formula: C9H9ClF10NS2
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: -2655.90541980 Eh

Spin

S^2

S**2 before annihilation = 0.8128

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0723 -0.8113 2.0132 2.4209

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.6073 -144.9090 -195.5468 -6.7581 20.9465 17.6646

JOB |

Energies

Energy Value Units
SCF Done: -2655.90541980 Eh
Zero-point correction 0.195477 Eh
Thermal correction to Energy 0.216856 Eh
Thermal correction to Enthalpy 0.217800 Eh
Thermal correction to Gibbs Free Energy 0.143183 Eh
Sum of electronic and zero-point Energies -2655.709942 Eh
Sum of electronic and thermal Energies -2655.688564 Eh
Sum of electronic and thermal Enthalpies -2655.687619 Eh
Sum of electronic and thermal Free Energies -2655.762237 Eh

Spin

S^2

S**2 before annihilation = 0.8128

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0723 -0.8113 2.0132 2.4209

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.6073 -144.9090 -195.5468 -6.7581 20.9465 17.6646

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