GENERAL INFO

Title: 000127607
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66551
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 13 N 5 O 8
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: -1415.12626605 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1992 1.7940 1.5198 7.5734

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.3689 -157.2621 -154.5259 2.8395 11.5565 -5.4135

JOB |

Energies

Energy Value Units
SCF Done: -1415.12624796 Eh
Zero-point correction 0.279747 Eh
Thermal correction to Energy 0.302806 Eh
Thermal correction to Enthalpy 0.303750 Eh
Thermal correction to Gibbs Free Energy 0.227630 Eh
Sum of electronic and zero-point Energies -1414.846501 Eh
Sum of electronic and thermal Energies -1414.823442 Eh
Sum of electronic and thermal Enthalpies -1414.822498 Eh
Sum of electronic and thermal Free Energies -1414.898618 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0998 1.9806 -1.7400 7.5734

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.5948 -157.6602 -154.8888 -2.1966 10.2000 5.4393

Report data Creative Commons License
This HTML file Creative Commons License