GENERAL INFO

Title: /Inversion 2_inversion_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/446056
Program: Gaussian 16 ES64L-G16RevC.01
Author: Wang-Yeuk, Kong
Formula: C10H9ClF7NS
Calculation type: Geometry optimization TS
Method(s): RwB97XD
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -1996.90735619 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6477 -1.7363 -2.9079 3.7664

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.1051 -131.4440 -137.1596 10.7730 4.0305 -1.8196

JOB |

Energies

Energy Value Units
SCF Done: -1996.90735619 Eh
Zero-point correction 0.193115 Eh
Thermal correction to Energy 0.210332 Eh
Thermal correction to Enthalpy 0.211276 Eh
Thermal correction to Gibbs Free Energy 0.144887 Eh
Sum of electronic and zero-point Energies -1996.714242 Eh
Sum of electronic and thermal Energies -1996.697025 Eh
Sum of electronic and thermal Enthalpies -1996.696080 Eh
Sum of electronic and thermal Free Energies -1996.762469 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6477 -1.7363 -2.9079 3.7664

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.1051 -131.4440 -137.1596 10.7730 4.0305 -1.8196

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