GENERAL INFO

Title: /Reaction_Profile TS2_1anti
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/479970
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: -2870.00738177 Eh

Spin

S^2

S**2 before annihilation = 0.7888

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3073 -3.3927 1.2819 4.2985

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.3936 -157.8920 -164.2418 -10.1957 -3.3885 7.3462

JOB |

Energies

Energy Value Units
SCF Done: -2870.00738177 Eh
Zero-point correction 0.250580 Eh
Thermal correction to Energy 0.276663 Eh
Thermal correction to Enthalpy 0.277607 Eh
Thermal correction to Gibbs Free Energy 0.191661 Eh
Sum of electronic and zero-point Energies -2869.756802 Eh
Sum of electronic and thermal Energies -2869.730719 Eh
Sum of electronic and thermal Enthalpies -2869.729775 Eh
Sum of electronic and thermal Free Energies -2869.815721 Eh

Spin

S^2

S**2 before annihilation = 0.7888

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3073 -3.3927 1.2819 4.2985

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.3936 -157.8920 -164.2418 -10.1957 -3.3885 7.3462

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