GENERAL INFO

Title: /BDE 53
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/446043
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: -1299.91822857 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6100 -2.3635 2.5785 4.3643

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.3166 -102.4319 -122.7237 7.6786 -12.0975 19.7311

JOB |

Energies

Energy Value Units
SCF Done: -1299.91822857 Eh
Zero-point correction 0.191536 Eh
Thermal correction to Energy 0.204897 Eh
Thermal correction to Enthalpy 0.205842 Eh
Thermal correction to Gibbs Free Energy 0.149930 Eh
Sum of electronic and zero-point Energies -1299.726693 Eh
Sum of electronic and thermal Energies -1299.713331 Eh
Sum of electronic and thermal Enthalpies -1299.712387 Eh
Sum of electronic and thermal Free Energies -1299.768299 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6100 -2.3635 2.5785 4.3643

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.3166 -102.4320 -122.7237 7.6787 -12.0976 19.7311

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