GENERAL INFO

Title: 000291390
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181930
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: -1134.24883439 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0259 -4.6148 6.5148 8.0493

Quadrupole moment

XX YY ZZ XY XZ YZ
-207.6478 -129.8095 -125.9744 -3.2724 1.3118 -10.2892

JOB |

Energies

Energy Value Units
SCF Done: -1134.24880295 Eh
Zero-point correction 0.249438 Eh
Thermal correction to Energy 0.270050 Eh
Thermal correction to Enthalpy 0.270994 Eh
Thermal correction to Gibbs Free Energy 0.196895 Eh
Sum of electronic and zero-point Energies -1133.999364 Eh
Sum of electronic and thermal Energies -1133.978753 Eh
Sum of electronic and thermal Enthalpies -1133.977809 Eh
Sum of electronic and thermal Free Energies -1134.051908 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5922 6.8212 -4.2319 8.0492

Quadrupole moment

XX YY ZZ XY XZ YZ
-207.5643 -122.0491 -132.8850 0.2742 3.9348 -9.4780

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