GENERAL INFO

Title: 000147065
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78283
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 8 F 1 N 3 O 2
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: -647.128910613 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6325 1.3731 2.4041 4.5673

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.0980 -71.5838 -67.9509 -3.9218 -5.5754 1.7020

JOB |

Energies

Energy Value Units
SCF Done: -647.128876805 Eh
Zero-point correction 0.146577 Eh
Thermal correction to Energy 0.157977 Eh
Thermal correction to Enthalpy 0.158921 Eh
Thermal correction to Gibbs Free Energy 0.108330 Eh
Sum of electronic and zero-point Energies -646.982300 Eh
Sum of electronic and thermal Energies -646.970900 Eh
Sum of electronic and thermal Enthalpies -646.969956 Eh
Sum of electronic and thermal Free Energies -647.020547 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7748 -0.9959 2.3705 4.5673

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.7568 -72.5260 -68.0550 -3.9157 5.9254 -0.7978

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