GENERAL INFO

Title: 000108669
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85835
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: -561.676430072 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2515 6.3045 -1.2332 6.5448

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.9691 -65.7404 -60.6673 -13.1967 -2.3109 2.1680

JOB |

Energies

Energy Value Units
SCF Done: -561.676437355 Eh
Zero-point correction 0.097218 Eh
Thermal correction to Energy 0.106913 Eh
Thermal correction to Enthalpy 0.107857 Eh
Thermal correction to Gibbs Free Energy 0.061280 Eh
Sum of electronic and zero-point Energies -561.579220 Eh
Sum of electronic and thermal Energies -561.569524 Eh
Sum of electronic and thermal Enthalpies -561.568580 Eh
Sum of electronic and thermal Free Energies -561.615157 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8682 -6.3971 1.0763 6.5448

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.6744 -67.7678 -60.3474 14.5289 2.2601 1.9383

Report data Creative Commons License
This HTML file Creative Commons License