GENERAL INFO

Title: 000253796
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158057
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H12N4O5
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: -1134.23108247 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.0937 -0.8255 -0.0002 12.1218

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.5356 -146.0802 -134.3849 -5.5972 0.0032 0.0044

JOB |

Energies

Energy Value Units
SCF Done: -1134.23108176 Eh
Zero-point correction 0.249506 Eh
Thermal correction to Energy 0.269659 Eh
Thermal correction to Enthalpy 0.270603 Eh
Thermal correction to Gibbs Free Energy 0.198297 Eh
Sum of electronic and zero-point Energies -1133.981576 Eh
Sum of electronic and thermal Energies -1133.961422 Eh
Sum of electronic and thermal Enthalpies -1133.960478 Eh
Sum of electronic and thermal Free Energies -1134.032785 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.0914 0.8581 0.0009 12.1218

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.9108 -146.0862 -134.3849 -5.3578 0.0002 0.0041

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