GENERAL INFO

Title: 000233896
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138412
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: -532.823318305 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4586 10.2731 0.0031 10.3761

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.1872 -53.5476 -58.4545 8.4369 0.0090 -0.0022

JOB |

Energies

Energy Value Units
SCF Done: -532.823300372 Eh
Zero-point correction 0.115219 Eh
Thermal correction to Energy 0.124730 Eh
Thermal correction to Enthalpy 0.125674 Eh
Thermal correction to Gibbs Free Energy 0.079820 Eh
Sum of electronic and zero-point Energies -532.708081 Eh
Sum of electronic and thermal Energies -532.698570 Eh
Sum of electronic and thermal Enthalpies -532.697626 Eh
Sum of electronic and thermal Free Energies -532.743480 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8966 -10.3374 0.0031 10.3762

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.3711 -56.0741 -58.4541 9.5199 -0.0090 0.0017

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