GENERAL INFO

Title: /Reaction_Profile TS4_3anti
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/479978
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: -3061.73220283 Eh

Spin

S^2

S**2 before annihilation = 0.7797

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2309 0.2791 1.5511 1.5928

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.7040 -193.3734 -194.5976 -16.3658 -8.0542 7.2142

JOB |

Energies

Energy Value Units
SCF Done: -3061.73220283 Eh
Zero-point correction 0.303076 Eh
Thermal correction to Energy 0.332359 Eh
Thermal correction to Enthalpy 0.333303 Eh
Thermal correction to Gibbs Free Energy 0.236457 Eh
Sum of electronic and zero-point Energies -3061.429126 Eh
Sum of electronic and thermal Energies -3061.399844 Eh
Sum of electronic and thermal Enthalpies -3061.398900 Eh
Sum of electronic and thermal Free Energies -3061.495746 Eh

Spin

S^2

S**2 before annihilation = 0.7797

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2309 0.2791 1.5511 1.5928

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.7040 -193.3734 -194.5976 -16.3658 -8.0542 7.2142

Report data Creative Commons License
This HTML file Creative Commons License