GENERAL INFO

Title: 000262040
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168754
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H14N4O4
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: -1060.52083053 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7915 -4.9178 -4.7453 8.9579

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.9093 -118.0152 -123.3938 -3.9709 2.3021 -2.3627

JOB |

Energies

Energy Value Units
SCF Done: -1060.52086658 Eh
Zero-point correction 0.270825 Eh
Thermal correction to Energy 0.290966 Eh
Thermal correction to Enthalpy 0.291911 Eh
Thermal correction to Gibbs Free Energy 0.217583 Eh
Sum of electronic and zero-point Energies -1060.250041 Eh
Sum of electronic and thermal Energies -1060.229900 Eh
Sum of electronic and thermal Enthalpies -1060.228956 Eh
Sum of electronic and thermal Free Energies -1060.303284 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9049 -0.4444 -6.7218 8.9581

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.3240 -117.9984 -124.5698 -4.0841 0.4469 2.5159

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