GENERAL INFO

Title: /Inversion 54_inversion_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/446062
Program: Gaussian 16 ES64L-G16RevC.01
Author: Wang-Yeuk, Kong
Formula: C10H10F7NS
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: -1537.45648392 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3487 -2.9928 -1.0429 3.9447

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.7065 -122.8144 -118.2201 12.4550 6.4178 -6.7083

JOB |

Energies

Energy Value Units
SCF Done: -1537.45648392 Eh
Zero-point correction 0.202809 Eh
Thermal correction to Energy 0.218861 Eh
Thermal correction to Enthalpy 0.219805 Eh
Thermal correction to Gibbs Free Energy 0.156274 Eh
Sum of electronic and zero-point Energies -1537.253675 Eh
Sum of electronic and thermal Energies -1537.237623 Eh
Sum of electronic and thermal Enthalpies -1537.236679 Eh
Sum of electronic and thermal Free Energies -1537.300210 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3487 -2.9928 -1.0429 3.9447

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.7065 -122.8144 -118.2201 12.4550 6.4178 -6.7083

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