GENERAL INFO

Title: 000233897
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138411
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H6FN3O
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: -532.829051889 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0970 9.2352 0.0006 10.5483

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.0667 -60.4096 -58.4382 0.2164 -0.0125 -0.0061

JOB |

Energies

Energy Value Units
SCF Done: -532.829056505 Eh
Zero-point correction 0.114607 Eh
Thermal correction to Energy 0.124286 Eh
Thermal correction to Enthalpy 0.125230 Eh
Thermal correction to Gibbs Free Energy 0.079918 Eh
Sum of electronic and zero-point Energies -532.714449 Eh
Sum of electronic and thermal Energies -532.704771 Eh
Sum of electronic and thermal Enthalpies -532.703827 Eh
Sum of electronic and thermal Free Energies -532.749138 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6727 -9.4569 0.0006 10.5483

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.0969 -61.9344 -58.4387 0.4492 0.0117 0.0058

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