GENERAL INFO

Title: /Reaction_Profile TS4_1anti
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/479976
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: -3061.74156275 Eh

Spin

S^2

S**2 before annihilation = 0.7889

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2436 -3.1208 1.1741 4.0189

Quadrupole moment

XX YY ZZ XY XZ YZ
-214.7573 -179.2624 -193.9961 -10.8053 -6.9873 5.6472

JOB |

Energies

Energy Value Units
SCF Done: -3061.74156275 Eh
Zero-point correction 0.303264 Eh
Thermal correction to Energy 0.332452 Eh
Thermal correction to Enthalpy 0.333396 Eh
Thermal correction to Gibbs Free Energy 0.238516 Eh
Sum of electronic and zero-point Energies -3061.438299 Eh
Sum of electronic and thermal Energies -3061.409110 Eh
Sum of electronic and thermal Enthalpies -3061.408166 Eh
Sum of electronic and thermal Free Energies -3061.503047 Eh

Spin

S^2

S**2 before annihilation = 0.7889

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2436 -3.1208 1.1741 4.0189

Quadrupole moment

XX YY ZZ XY XZ YZ
-214.7573 -179.2624 -193.9961 -10.8053 -6.9873 5.6472

Report data Creative Commons License
This HTML file Creative Commons License