GENERAL INFO

Title: 000023249
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16199
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 5 N 5 O 4
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: -652.912147459 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6346 -0.1205 -1.0843 2.8516

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.6554 -61.4105 -66.6167 -3.7264 -14.0535 -1.3867

JOB |

Energies

Energy Value Units
SCF Done: -652.912149867 Eh
Zero-point correction 0.103394 Eh
Thermal correction to Energy 0.113950 Eh
Thermal correction to Enthalpy 0.114894 Eh
Thermal correction to Gibbs Free Energy 0.066202 Eh
Sum of electronic and zero-point Energies -652.808756 Eh
Sum of electronic and thermal Energies -652.798200 Eh
Sum of electronic and thermal Enthalpies -652.797256 Eh
Sum of electronic and thermal Free Energies -652.845948 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8507 -0.0755 0.0158 2.8518

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.1483 -59.1495 -61.1731 5.9900 0.0169 0.0052

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