GENERAL INFO

Title: /Inversion 1_inversion_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/446053
Program: Gaussian 16 ES64L-G16RevC.01
Author: Wang-Yeuk, Kong
Formula: C9H9ClF5NS
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: -1759.36375536 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1939 -2.4110 -2.9813 4.4175

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.8908 -121.1572 -120.6123 15.4898 6.4907 -4.7502

JOB |

Energies

Energy Value Units
SCF Done: -1759.36375536 Eh
Zero-point correction 0.181473 Eh
Thermal correction to Energy 0.195561 Eh
Thermal correction to Enthalpy 0.196505 Eh
Thermal correction to Gibbs Free Energy 0.136900 Eh
Sum of electronic and zero-point Energies -1759.182282 Eh
Sum of electronic and thermal Energies -1759.168194 Eh
Sum of electronic and thermal Enthalpies -1759.167250 Eh
Sum of electronic and thermal Free Energies -1759.226856 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1939 -2.4110 -2.9813 4.4175

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.8908 -121.1572 -120.6123 15.4898 6.4907 -4.7503

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