GENERAL INFO

Title: 000260613
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159375
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H8FN3O2
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: -571.062740591 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4062 2.0935 0.2612 2.5354

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.6607 -71.5624 -55.5229 -1.2850 1.1584 -2.1468

JOB |

Energies

Energy Value Units
SCF Done: -571.062742205 Eh
Zero-point correction 0.134575 Eh
Thermal correction to Energy 0.145473 Eh
Thermal correction to Enthalpy 0.146417 Eh
Thermal correction to Gibbs Free Energy 0.096591 Eh
Sum of electronic and zero-point Energies -570.928167 Eh
Sum of electronic and thermal Energies -570.917269 Eh
Sum of electronic and thermal Enthalpies -570.916325 Eh
Sum of electronic and thermal Free Energies -570.966151 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1902 2.2382 0.0501 2.5355

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.6282 -71.8716 -55.3993 -0.4994 1.2155 0.1902

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