GENERAL INFO

Title: /Reaction_Profile TS4_1syn
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/479977
Program: Gaussian 16 ES64L-G16RevC.01
Author: Wang-Yeuk, Kong
Formula: C17H14ClF10O2S2
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: -3061.73986367 Eh

Spin

S^2

S**2 before annihilation = 0.7873

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0785 -4.9268 -3.9421 6.3103

Quadrupole moment

XX YY ZZ XY XZ YZ
-211.6274 -206.5191 -183.2139 -14.8878 -5.0884 2.8447

JOB |

Energies

Energy Value Units
SCF Done: -3061.73986367 Eh
Zero-point correction 0.303681 Eh
Thermal correction to Energy 0.332840 Eh
Thermal correction to Enthalpy 0.333785 Eh
Thermal correction to Gibbs Free Energy 0.237454 Eh
Sum of electronic and zero-point Energies -3061.436183 Eh
Sum of electronic and thermal Energies -3061.407023 Eh
Sum of electronic and thermal Enthalpies -3061.406079 Eh
Sum of electronic and thermal Free Energies -3061.502410 Eh

Spin

S^2

S**2 before annihilation = 0.7873

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0785 -4.9268 -3.9421 6.3103

Quadrupole moment

XX YY ZZ XY XZ YZ
-211.6274 -206.5191 -183.2139 -14.8878 -5.0884 2.8447

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