GENERAL INFO

Title: 000233893
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138415
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: -552.723428838 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0200 5.1956 -0.0002 5.1956

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.4573 -51.9798 -56.3474 -7.8920 0.0003 0.0008

JOB |

Energies

Energy Value Units
SCF Done: -552.723447871 Eh
Zero-point correction 0.103762 Eh
Thermal correction to Energy 0.112673 Eh
Thermal correction to Enthalpy 0.113617 Eh
Thermal correction to Gibbs Free Energy 0.069767 Eh
Sum of electronic and zero-point Energies -552.619686 Eh
Sum of electronic and thermal Energies -552.610775 Eh
Sum of electronic and thermal Enthalpies -552.609831 Eh
Sum of electronic and thermal Free Energies -552.653681 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7034 -5.1474 -0.0002 5.1953

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.9428 -54.9492 -56.3482 -10.1689 -0.0002 -0.0003

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