GENERAL INFO

Title: /Reaction_Profile TS3_3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/479975
Program: Gaussian 16 ES64L-G16RevC.01
Author: Wang-Yeuk, Kong
Formula: C17H14F5O2S
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: -1704.06583868 Eh

Spin

S^2

S**2 before annihilation = 0.7759

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0174 -4.0135 -0.6959 4.0734

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.6998 -155.4244 -134.6107 -12.1772 -6.1931 4.3822

JOB |

Energies

Energy Value Units
SCF Done: -1704.06583868 Eh
Zero-point correction 0.281030 Eh
Thermal correction to Energy 0.302938 Eh
Thermal correction to Enthalpy 0.303882 Eh
Thermal correction to Gibbs Free Energy 0.227232 Eh
Sum of electronic and zero-point Energies -1703.784809 Eh
Sum of electronic and thermal Energies -1703.762900 Eh
Sum of electronic and thermal Enthalpies -1703.761956 Eh
Sum of electronic and thermal Free Energies -1703.838607 Eh

Spin

S^2

S**2 before annihilation = 0.7759

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0174 -4.0135 -0.6959 4.0735

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.6998 -155.4244 -134.6106 -12.1773 -6.1931 4.3822

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