GENERAL INFO

Title: 000278508
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177087
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H24Cl2FN5O2S
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2654.78155509 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7573 -4.6609 -6.1477 7.9124

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.5206 -208.5951 -216.1791 9.2509 10.7732 3.2404

JOB |

Energies

Energy Value Units
SCF Done: -2654.78151645 Eh
Zero-point correction 0.423079 Eh
Thermal correction to Energy 0.456273 Eh
Thermal correction to Enthalpy 0.457217 Eh
Thermal correction to Gibbs Free Energy 0.354829 Eh
Sum of electronic and zero-point Energies -2654.358437 Eh
Sum of electronic and thermal Energies -2654.325244 Eh
Sum of electronic and thermal Enthalpies -2654.324300 Eh
Sum of electronic and thermal Free Energies -2654.426688 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4946 4.6998 -6.1865 7.9117

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.6631 -206.3459 -215.7490 10.2627 -8.1224 -4.6694

Report data Creative Commons License
This HTML file Creative Commons License