GENERAL INFO

Title: 000130825
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75472
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 8 F 1 N 5 O 1
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: -719.525013200 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7778 -3.0439 0.7472 4.1880

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.7201 -93.4922 -82.1109 -12.3441 -12.3653 -1.0273

JOB |

Energies

Energy Value Units
SCF Done: -719.525033155 Eh
Zero-point correction 0.161467 Eh
Thermal correction to Energy 0.173769 Eh
Thermal correction to Enthalpy 0.174713 Eh
Thermal correction to Gibbs Free Energy 0.121989 Eh
Sum of electronic and zero-point Energies -719.363566 Eh
Sum of electronic and thermal Energies -719.351265 Eh
Sum of electronic and thermal Enthalpies -719.350320 Eh
Sum of electronic and thermal Free Energies -719.403044 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8876 2.9741 -0.5976 4.1882

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.2785 -94.0833 -82.4177 10.2682 12.5783 -2.3387

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