GENERAL INFO

Title: 000211058
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126616
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: -712.010866447 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4142 2.0035 -0.1580 2.4574

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.7038 -75.6662 -73.6835 2.1349 0.3946 -0.0540

JOB |

Energies

Energy Value Units
SCF Done: -712.010861419 Eh
Zero-point correction 0.108776 Eh
Thermal correction to Energy 0.119301 Eh
Thermal correction to Enthalpy 0.120246 Eh
Thermal correction to Gibbs Free Energy 0.072707 Eh
Sum of electronic and zero-point Energies -711.902086 Eh
Sum of electronic and thermal Energies -711.891560 Eh
Sum of electronic and thermal Enthalpies -711.890616 Eh
Sum of electronic and thermal Free Energies -711.938154 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5091 -1.9396 0.0100 2.4575

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.4733 -76.0462 -73.6816 2.8126 -0.0057 0.0039

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