GENERAL INFO

Title: 000222240
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130083
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H4N4O2
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: -561.571483787 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.7685 3.6581 -0.0013 8.5867

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.9681 -73.8455 -60.6450 -9.8476 -0.0075 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -561.571483517 Eh
Zero-point correction 0.096179 Eh
Thermal correction to Energy 0.106082 Eh
Thermal correction to Enthalpy 0.107026 Eh
Thermal correction to Gibbs Free Energy 0.059803 Eh
Sum of electronic and zero-point Energies -561.475305 Eh
Sum of electronic and thermal Energies -561.465402 Eh
Sum of electronic and thermal Enthalpies -561.464458 Eh
Sum of electronic and thermal Free Energies -561.511680 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.9258 -3.3034 -0.0013 8.5867

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.3174 -74.9904 -60.6450 -8.8432 0.0075 0.0003

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