GENERAL INFO

Title: 000261241
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169307
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H6FN3O2
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: -607.959335950 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0488 -0.0559 0.0001 3.0494

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.5821 -60.7088 -60.4525 7.3035 -0.0007 0.0030

JOB |

Energies

Energy Value Units
SCF Done: -607.959336835 Eh
Zero-point correction 0.118172 Eh
Thermal correction to Energy 0.128700 Eh
Thermal correction to Enthalpy 0.129644 Eh
Thermal correction to Gibbs Free Energy 0.081587 Eh
Sum of electronic and zero-point Energies -607.841165 Eh
Sum of electronic and thermal Energies -607.830637 Eh
Sum of electronic and thermal Enthalpies -607.829693 Eh
Sum of electronic and thermal Free Energies -607.877749 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0352 0.2949 0.0012 3.0495

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.8032 -62.5824 -60.4527 8.8570 0.0005 0.0005

Report data Creative Commons License
This HTML file Creative Commons License