GENERAL INFO

Title: /Mechanism TS4C_syn
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/446090
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: -3130.99843620 Eh

Spin

S^2

S**2 before annihilation = 0.8059

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.6700 -1.9396 0.3390 7.9187

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.8750 -192.7874 -183.8373 19.4189 -39.6489 19.1707

JOB |

Energies

Energy Value Units
SCF Done: -3130.99843620 Eh
Zero-point correction 0.219004 Eh
Thermal correction to Energy 0.246796 Eh
Thermal correction to Enthalpy 0.247741 Eh
Thermal correction to Gibbs Free Energy 0.155415 Eh
Sum of electronic and zero-point Energies -3130.779433 Eh
Sum of electronic and thermal Energies -3130.751640 Eh
Sum of electronic and thermal Enthalpies -3130.750696 Eh
Sum of electronic and thermal Free Energies -3130.843021 Eh

Spin

S^2

S**2 before annihilation = 0.8059

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.6700 -1.9396 0.3390 7.9188

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.8750 -192.7874 -183.8373 19.4189 -39.6490 19.1707

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