GENERAL INFO

Title: 000125361
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76835
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 4 F 1 N 5
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: -565.769565817 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1575 -6.6188 0.8532 6.6755

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.5720 -50.2077 -63.1319 8.0217 4.3293 -2.2253

JOB |

Energies

Energy Value Units
SCF Done: -565.769568434 Eh
Zero-point correction 0.099142 Eh
Thermal correction to Energy 0.107490 Eh
Thermal correction to Enthalpy 0.108434 Eh
Thermal correction to Gibbs Free Energy 0.064950 Eh
Sum of electronic and zero-point Energies -565.670426 Eh
Sum of electronic and thermal Energies -565.662079 Eh
Sum of electronic and thermal Enthalpies -565.661134 Eh
Sum of electronic and thermal Free Energies -565.704619 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1236 -6.5864 1.0798 6.6755

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.0072 -51.3430 -62.6136 8.6144 3.4461 -2.4428

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