GENERAL INFO

Title: /Inversion 53_anti
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/446058
Program: Gaussian 16 ES64L-G16RevC.01
Author: Wang-Yeuk, Kong
Formula: C9H10F5NS
Calculation type: Geometry optimization Minimum
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: -1299.91626379 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4423 -2.3452 2.7016 4.3317

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.7947 -102.3649 -126.7652 5.5764 -11.6698 21.3673

JOB |

Energies

Energy Value Units
SCF Done: -1299.91626379 Eh
Zero-point correction 0.191685 Eh
Thermal correction to Energy 0.205020 Eh
Thermal correction to Enthalpy 0.205965 Eh
Thermal correction to Gibbs Free Energy 0.150067 Eh
Sum of electronic and zero-point Energies -1299.724579 Eh
Sum of electronic and thermal Energies -1299.711243 Eh
Sum of electronic and thermal Enthalpies -1299.710299 Eh
Sum of electronic and thermal Free Energies -1299.766197 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4423 -2.3452 2.7016 4.3317

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.7947 -102.3649 -126.7652 5.5764 -11.6698 21.3673

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