GENERAL INFO

Title: 000198330
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120391
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 4 N 4 O 2
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: -561.645418247 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2580 3.3047 0.4249 7.9863

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.7835 -63.3199 -63.2971 -13.9769 -0.4836 0.1670

JOB |

Energies

Energy Value Units
SCF Done: -561.645377334 Eh
Zero-point correction 0.098845 Eh
Thermal correction to Energy 0.106904 Eh
Thermal correction to Enthalpy 0.107848 Eh
Thermal correction to Gibbs Free Energy 0.065921 Eh
Sum of electronic and zero-point Energies -561.546532 Eh
Sum of electronic and thermal Energies -561.538473 Eh
Sum of electronic and thermal Enthalpies -561.537529 Eh
Sum of electronic and thermal Free Energies -561.579457 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6289 2.3611 0.0015 7.9860

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.5309 -66.4872 -63.2912 -13.5603 -0.0174 0.0017

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