GENERAL INFO

Title: 000296516
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189700
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H17FN4O3
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: -1010.78492969 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3626 -1.7389 -3.1821 3.8738

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.4624 -116.3937 -134.8092 7.0043 19.0007 -12.1604

JOB |

Energies

Energy Value Units
SCF Done: -1010.78492792 Eh
Zero-point correction 0.289139 Eh
Thermal correction to Energy 0.309593 Eh
Thermal correction to Enthalpy 0.310537 Eh
Thermal correction to Gibbs Free Energy 0.237586 Eh
Sum of electronic and zero-point Energies -1010.495789 Eh
Sum of electronic and thermal Energies -1010.475335 Eh
Sum of electronic and thermal Enthalpies -1010.474391 Eh
Sum of electronic and thermal Free Energies -1010.547342 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4895 3.5658 -0.2742 3.8741

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4381 -140.1312 -110.5853 -22.9947 0.9374 1.3249

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