GENERAL INFO

Title: 000295517
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189799
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H10FN3O4
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: -874.854721254 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1238 -1.3841 -1.4600 2.9254

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.4835 -91.3911 -95.9301 -0.1560 -2.9777 8.7634

JOB |

Energies

Energy Value Units
SCF Done: -874.854715966 Eh
Zero-point correction 0.190665 Eh
Thermal correction to Energy 0.206121 Eh
Thermal correction to Enthalpy 0.207065 Eh
Thermal correction to Gibbs Free Energy 0.147187 Eh
Sum of electronic and zero-point Energies -874.664051 Eh
Sum of electronic and thermal Energies -874.648595 Eh
Sum of electronic and thermal Enthalpies -874.647651 Eh
Sum of electronic and thermal Free Energies -874.707529 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0314 -1.9334 -0.8325 2.9253

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.4381 -85.8738 -101.7432 -2.8269 -3.2567 4.1626

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