GENERAL INFO

Title: /pKb 53H
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/446094
Program: Gaussian 16 ES64L-G16RevC.01
Author: Wang-Yeuk, Kong
Formula: C9H11F5NS
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: 1 1

JOB |

Energies

Energy Value Units
SCF Done: -1300.31387958 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4052 8.3054 -26.7780 28.7588

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.2954 -68.7211 71.4944 13.0513 -33.4248 -50.3922

JOB |

Energies

Energy Value Units
SCF Done: -1300.31387958 Eh
Zero-point correction 0.206557 Eh
Thermal correction to Energy 0.219720 Eh
Thermal correction to Enthalpy 0.220665 Eh
Thermal correction to Gibbs Free Energy 0.165895 Eh
Sum of electronic and zero-point Energies -1300.107323 Eh
Sum of electronic and thermal Energies -1300.094159 Eh
Sum of electronic and thermal Enthalpies -1300.093215 Eh
Sum of electronic and thermal Free Energies -1300.147984 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4052 8.3054 -26.7780 28.7587

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.2954 -68.7211 71.4944 13.0513 -33.4248 -50.3922

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