GENERAL INFO

Title: /Mechanism TS2N_anti
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/446085
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: -2655.92502438 Eh

Spin

S^2

S**2 before annihilation = 0.7895

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4892 -1.7611 6.7538 7.8032

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.2020 -147.8058 -208.1546 4.5615 33.7989 16.4925

JOB |

Energies

Energy Value Units
SCF Done: -2655.92502438 Eh
Zero-point correction 0.196430 Eh
Thermal correction to Energy 0.218008 Eh
Thermal correction to Enthalpy 0.218952 Eh
Thermal correction to Gibbs Free Energy 0.141177 Eh
Sum of electronic and zero-point Energies -2655.728595 Eh
Sum of electronic and thermal Energies -2655.707016 Eh
Sum of electronic and thermal Enthalpies -2655.706072 Eh
Sum of electronic and thermal Free Energies -2655.783848 Eh

Spin

S^2

S**2 before annihilation = 0.7895

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4892 -1.7611 6.7538 7.8032

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.2020 -147.8058 -208.1547 4.5615 33.7989 16.4925

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