GENERAL INFO

Title: /Reaction_Profile TS4_3syn
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/479979
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: -3061.73196717 Eh

Spin

S^2

S**2 before annihilation = 0.7760

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4879 -2.7851 -3.8046 4.9443

Quadrupole moment

XX YY ZZ XY XZ YZ
-207.2734 -195.8417 -189.5570 -6.1355 -1.6015 3.0366

JOB |

Energies

Energy Value Units
SCF Done: -3061.73196717 Eh
Zero-point correction 0.303947 Eh
Thermal correction to Energy 0.333100 Eh
Thermal correction to Enthalpy 0.334044 Eh
Thermal correction to Gibbs Free Energy 0.236378 Eh
Sum of electronic and zero-point Energies -3061.428020 Eh
Sum of electronic and thermal Energies -3061.398867 Eh
Sum of electronic and thermal Enthalpies -3061.397923 Eh
Sum of electronic and thermal Free Energies -3061.495590 Eh

Spin

S^2

S**2 before annihilation = 0.7760

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4879 -2.7851 -3.8046 4.9443

Quadrupole moment

XX YY ZZ XY XZ YZ
-207.2734 -195.8417 -189.5569 -6.1355 -1.6015 3.0366

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