GENERAL INFO

Title: 000250388
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157303
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H4N4O4
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: -712.030288762 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7191 -0.4724 1.5115 2.3374

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.5943 -78.2910 -71.2672 -4.8748 7.8415 0.4543

JOB |

Energies

Energy Value Units
SCF Done: -712.030278228 Eh
Zero-point correction 0.108220 Eh
Thermal correction to Energy 0.118705 Eh
Thermal correction to Enthalpy 0.119649 Eh
Thermal correction to Gibbs Free Energy 0.072238 Eh
Sum of electronic and zero-point Energies -711.922059 Eh
Sum of electronic and thermal Energies -711.911574 Eh
Sum of electronic and thermal Enthalpies -711.910630 Eh
Sum of electronic and thermal Free Energies -711.958040 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7259 0.4613 1.5073 2.3374

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.4804 -78.6679 -71.1078 -5.1689 -7.7324 -1.1668

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