GENERAL INFO

Title: 000269176
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163826
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H10FN3O
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: -687.425242149 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7743 -2.0595 3.3653 4.3261

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.2574 -81.7355 -88.4034 9.3790 -14.6720 -2.3726

JOB |

Energies

Energy Value Units
SCF Done: -687.425234302 Eh
Zero-point correction 0.181065 Eh
Thermal correction to Energy 0.194663 Eh
Thermal correction to Enthalpy 0.195607 Eh
Thermal correction to Gibbs Free Energy 0.139868 Eh
Sum of electronic and zero-point Energies -687.244170 Eh
Sum of electronic and thermal Energies -687.230571 Eh
Sum of electronic and thermal Enthalpies -687.229627 Eh
Sum of electronic and thermal Free Energies -687.285366 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2772 4.0219 0.9520 4.3259

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.0237 -80.7818 -84.8008 -21.7619 -0.0370 -0.2930

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