GENERAL INFO

Title: /Reaction_Profile TS2_3syn
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/479973
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: -2869.99660373 Eh

Spin

S^2

S**2 before annihilation = 0.7771

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0703 4.9042 -1.5744 5.2607

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.7100 -165.7266 -166.4233 -10.1713 8.7671 -2.9716

JOB |

Energies

Energy Value Units
SCF Done: -2869.99660373 Eh
Zero-point correction 0.251000 Eh
Thermal correction to Energy 0.277168 Eh
Thermal correction to Enthalpy 0.278113 Eh
Thermal correction to Gibbs Free Energy 0.189833 Eh
Sum of electronic and zero-point Energies -2869.745604 Eh
Sum of electronic and thermal Energies -2869.719435 Eh
Sum of electronic and thermal Enthalpies -2869.718491 Eh
Sum of electronic and thermal Free Energies -2869.806771 Eh

Spin

S^2

S**2 before annihilation = 0.7771

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0703 4.9042 -1.5744 5.2607

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.7101 -165.7266 -166.4233 -10.1713 8.7671 -2.9716

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