GENERAL INFO

Title: 000092005
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60289
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 8 F 1 N 3 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: -572.069114403 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6846 -4.3845 0.1134 4.4390

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.7350 -59.3202 -64.6424 -0.7033 0.0948 -0.1050

JOB |

Energies

Energy Value Units
SCF Done: -572.069124978 Eh
Zero-point correction 0.142741 Eh
Thermal correction to Energy 0.153312 Eh
Thermal correction to Enthalpy 0.154257 Eh
Thermal correction to Gibbs Free Energy 0.106368 Eh
Sum of electronic and zero-point Energies -571.926384 Eh
Sum of electronic and thermal Energies -571.915812 Eh
Sum of electronic and thermal Enthalpies -571.914868 Eh
Sum of electronic and thermal Free Energies -571.962757 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6055 4.3974 0.0211 4.4390

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.6827 -59.5971 -64.6444 -0.5957 0.0456 0.0503

Report data Creative Commons License
This HTML file Creative Commons License