GENERAL INFO

Title: 000293603
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190419
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H10FN3O4
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: -912.800899272 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0682 4.0603 -2.4575 7.7038

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.3188 -100.8090 -95.7227 9.6561 6.5163 0.4255

JOB |

Energies

Energy Value Units
SCF Done: -912.800927929 Eh
Zero-point correction 0.195074 Eh
Thermal correction to Energy 0.209894 Eh
Thermal correction to Enthalpy 0.210838 Eh
Thermal correction to Gibbs Free Energy 0.152526 Eh
Sum of electronic and zero-point Energies -912.605854 Eh
Sum of electronic and thermal Energies -912.591034 Eh
Sum of electronic and thermal Enthalpies -912.590090 Eh
Sum of electronic and thermal Free Energies -912.648402 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3041 -3.6905 -2.4451 7.7033

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.7899 -101.4943 -95.4601 10.4932 -5.9129 -0.4470

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