GENERAL INFO

Title: 000233895
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138413
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H5FN2O2
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: -552.691813747 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8631 1.5554 0.0026 7.0371

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.7304 -58.6416 -56.3983 6.8578 0.0073 -0.0035

JOB |

Energies

Energy Value Units
SCF Done: -552.691800612 Eh
Zero-point correction 0.102155 Eh
Thermal correction to Energy 0.110474 Eh
Thermal correction to Enthalpy 0.111418 Eh
Thermal correction to Gibbs Free Energy 0.068931 Eh
Sum of electronic and zero-point Energies -552.589646 Eh
Sum of electronic and thermal Energies -552.581326 Eh
Sum of electronic and thermal Enthalpies -552.580382 Eh
Sum of electronic and thermal Free Energies -552.622870 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7770 1.8955 0.0004 7.0371

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.2002 -59.3512 -56.3982 -6.8060 0.0017 0.0001

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