GENERAL INFO

Title: /pKb 54H
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/446096
Program: Gaussian 16 ES64L-G16RevC.01
Author: Wang-Yeuk, Kong
Formula: C10H11F7NS
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: -1537.86185476 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0520 9.2035 -27.3659 29.3107

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.1417 -79.1150 62.3487 6.7280 -23.6451 -58.2310

JOB |

Energies

Energy Value Units
SCF Done: -1537.86185476 Eh
Zero-point correction 0.218131 Eh
Thermal correction to Energy 0.234470 Eh
Thermal correction to Enthalpy 0.235414 Eh
Thermal correction to Gibbs Free Energy 0.173156 Eh
Sum of electronic and zero-point Energies -1537.643724 Eh
Sum of electronic and thermal Energies -1537.627385 Eh
Sum of electronic and thermal Enthalpies -1537.626440 Eh
Sum of electronic and thermal Free Energies -1537.688699 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0520 9.2035 -27.3659 29.3107

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.1417 -79.1150 62.3487 6.7280 -23.6451 -58.2310

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