GENERAL INFO

Title: 000237915
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144077
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H7FN2O2
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: -553.924111905 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4883 1.1847 3.3177 4.3130

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.3633 -58.0470 -57.1938 8.9037 5.0292 4.6485

JOB |

Energies

Energy Value Units
SCF Done: -553.924085016 Eh
Zero-point correction 0.125792 Eh
Thermal correction to Energy 0.135418 Eh
Thermal correction to Enthalpy 0.136362 Eh
Thermal correction to Gibbs Free Energy 0.090929 Eh
Sum of electronic and zero-point Energies -553.798293 Eh
Sum of electronic and thermal Energies -553.788667 Eh
Sum of electronic and thermal Enthalpies -553.787723 Eh
Sum of electronic and thermal Free Energies -553.833156 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6649 -0.8515 3.2830 4.3134

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.7204 -59.2350 -57.0538 8.6537 -6.0756 -3.8477

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