GENERAL INFO

Title: 000233894
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138414
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: -552.722058095 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8740 3.9364 0.0023 4.8739

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.4199 -65.3885 -56.3602 9.7567 -0.0021 -0.0028

JOB |

Energies

Energy Value Units
SCF Done: -552.722071902 Eh
Zero-point correction 0.104494 Eh
Thermal correction to Energy 0.113128 Eh
Thermal correction to Enthalpy 0.114072 Eh
Thermal correction to Gibbs Free Energy 0.070124 Eh
Sum of electronic and zero-point Energies -552.617578 Eh
Sum of electronic and thermal Energies -552.608944 Eh
Sum of electronic and thermal Enthalpies -552.608000 Eh
Sum of electronic and thermal Free Energies -552.651948 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9788 -3.8576 -0.0023 4.8739

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.3368 -66.0610 -56.3604 -9.3469 0.0025 -0.0030

Report data Creative Commons License
This HTML file Creative Commons License