GENERAL INFO

Title: /Reaction_Profile TS2_1syn
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/479971
Program: Gaussian 16 ES64L-G16RevC.01
Author: Wang-Yeuk, Kong
Formula: C12H12ClF10O2S2
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: -2870.00438635 Eh

Spin

S^2

S**2 before annihilation = 0.7889

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6934 5.3905 -1.5774 6.7221

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.1412 -158.8023 -165.8397 -4.0415 8.9365 -3.2922

JOB |

Energies

Energy Value Units
SCF Done: -2870.00438635 Eh
Zero-point correction 0.250625 Eh
Thermal correction to Energy 0.276897 Eh
Thermal correction to Enthalpy 0.277841 Eh
Thermal correction to Gibbs Free Energy 0.188574 Eh
Sum of electronic and zero-point Energies -2869.753762 Eh
Sum of electronic and thermal Energies -2869.727489 Eh
Sum of electronic and thermal Enthalpies -2869.726545 Eh
Sum of electronic and thermal Free Energies -2869.815812 Eh

Spin

S^2

S**2 before annihilation = 0.7889

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6934 5.3905 -1.5774 6.7221

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.1412 -158.8023 -165.8397 -4.0415 8.9365 -3.2922

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