GENERAL INFO

Title: 000222670
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132468
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H6N4O2
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: -562.955359956 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3872 -1.0587 0.0759 1.7467

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.4854 -59.4128 -65.8153 -5.5920 0.7788 -0.2667

JOB |

Energies

Energy Value Units
SCF Done: -562.955348569 Eh
Zero-point correction 0.123122 Eh
Thermal correction to Energy 0.132501 Eh
Thermal correction to Enthalpy 0.133445 Eh
Thermal correction to Gibbs Free Energy 0.088717 Eh
Sum of electronic and zero-point Energies -562.832226 Eh
Sum of electronic and thermal Energies -562.822848 Eh
Sum of electronic and thermal Enthalpies -562.821904 Eh
Sum of electronic and thermal Free Energies -562.866631 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4344 0.9963 0.0046 1.7465

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.7719 -59.8542 -65.8496 -5.1861 0.0018 0.0086

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