GENERAL INFO

Title: /Mechanism TS4N_anti
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/446091
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: -3131.01635175 Eh

Spin

S^2

S**2 before annihilation = 0.7895

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9768 -1.2127 5.3555 6.2461

Quadrupole moment

XX YY ZZ XY XZ YZ
-203.9913 -177.5588 -223.7558 1.7396 27.6137 10.5546

JOB |

Energies

Energy Value Units
SCF Done: -3131.01635175 Eh
Zero-point correction 0.220003 Eh
Thermal correction to Energy 0.247821 Eh
Thermal correction to Enthalpy 0.248766 Eh
Thermal correction to Gibbs Free Energy 0.155347 Eh
Sum of electronic and zero-point Energies -3130.796349 Eh
Sum of electronic and thermal Energies -3130.768530 Eh
Sum of electronic and thermal Enthalpies -3130.767586 Eh
Sum of electronic and thermal Free Energies -3130.861005 Eh

Spin

S^2

S**2 before annihilation = 0.7895

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9768 -1.2127 5.3555 6.2461

Quadrupole moment

XX YY ZZ XY XZ YZ
-203.9913 -177.5588 -223.7558 1.7396 27.6137 10.5546

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