GENERAL INFO

Title: 000282067
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191565
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H14N4O4
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: -1022.16607726 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.8442 1.6498 0.0353 9.9816

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.9679 -132.4169 -120.6888 -3.4161 -1.1540 -2.9031

JOB |

Energies

Energy Value Units
SCF Done: -1022.16608916 Eh
Zero-point correction 0.261304 Eh
Thermal correction to Energy 0.280468 Eh
Thermal correction to Enthalpy 0.281412 Eh
Thermal correction to Gibbs Free Energy 0.211379 Eh
Sum of electronic and zero-point Energies -1021.904785 Eh
Sum of electronic and thermal Energies -1021.885622 Eh
Sum of electronic and thermal Enthalpies -1021.884677 Eh
Sum of electronic and thermal Free Energies -1021.954710 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.7760 -2.0110 -0.1333 9.9816

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.1738 -132.7244 -120.0248 3.4237 -0.6084 -0.3474

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