GENERAL INFO

Title: /Mechanism TS2N_syn
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/446086
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: -2655.92412472 Eh

Spin

S^2

S**2 before annihilation = 0.7904

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.5248 -3.2931 0.2407 8.2174

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.7650 -148.3477 -164.1165 4.5175 -15.5996 19.1847

JOB |

Energies

Energy Value Units
SCF Done: -2655.92412472 Eh
Zero-point correction 0.196546 Eh
Thermal correction to Energy 0.218131 Eh
Thermal correction to Enthalpy 0.219076 Eh
Thermal correction to Gibbs Free Energy 0.141462 Eh
Sum of electronic and zero-point Energies -2655.727579 Eh
Sum of electronic and thermal Energies -2655.705993 Eh
Sum of electronic and thermal Enthalpies -2655.705049 Eh
Sum of electronic and thermal Free Energies -2655.782663 Eh

Spin

S^2

S**2 before annihilation = 0.7904

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.5248 -3.2931 0.2408 8.2174

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.7650 -148.3477 -164.1165 4.5175 -15.5996 19.1848

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