GENERAL INFO

Title: 000093121
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59516
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 3 F 1 N 4 O 2
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: -698.754612106 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1779 3.7151 0.1629 4.8916

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.4913 -73.5561 -71.7174 0.7796 0.1416 0.0797

JOB |

Energies

Energy Value Units
SCF Done: -698.754592740 Eh
Zero-point correction 0.093385 Eh
Thermal correction to Energy 0.104208 Eh
Thermal correction to Enthalpy 0.105152 Eh
Thermal correction to Gibbs Free Energy 0.055025 Eh
Sum of electronic and zero-point Energies -698.661208 Eh
Sum of electronic and thermal Energies -698.650385 Eh
Sum of electronic and thermal Enthalpies -698.649441 Eh
Sum of electronic and thermal Free Energies -698.699568 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6304 4.1246 -0.0051 4.8920

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.6366 -73.5401 -71.7234 -2.5168 0.0296 -0.0097

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