GENERAL INFO

Title: 000250975
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155394
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H6F6N4O2
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: -1161.35153984 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5181 -3.6292 0.4556 5.0750

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.0866 -88.9293 -102.5212 -2.2105 9.2547 -0.2254

JOB |

Energies

Energy Value Units
SCF Done: -1161.35155084 Eh
Zero-point correction 0.136033 Eh
Thermal correction to Energy 0.153646 Eh
Thermal correction to Enthalpy 0.154590 Eh
Thermal correction to Gibbs Free Energy 0.091530 Eh
Sum of electronic and zero-point Energies -1161.215517 Eh
Sum of electronic and thermal Energies -1161.197905 Eh
Sum of electronic and thermal Enthalpies -1161.196961 Eh
Sum of electronic and thermal Free Energies -1161.260021 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4584 3.6967 -0.3573 5.0748

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.0899 -88.8575 -102.4680 2.1901 -9.2246 0.2066

Report data Creative Commons License
This HTML file Creative Commons License