GENERAL INFO

Title: 000240531
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149557
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: -562.935501264 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7061 -0.6579 0.0656 2.7857

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.2495 -49.5121 -65.9811 -5.8824 0.2207 0.1376

JOB |

Energies

Energy Value Units
SCF Done: -562.935492839 Eh
Zero-point correction 0.121992 Eh
Thermal correction to Energy 0.131863 Eh
Thermal correction to Enthalpy 0.132807 Eh
Thermal correction to Gibbs Free Energy 0.086604 Eh
Sum of electronic and zero-point Energies -562.813501 Eh
Sum of electronic and thermal Energies -562.803630 Eh
Sum of electronic and thermal Enthalpies -562.802686 Eh
Sum of electronic and thermal Free Energies -562.848889 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7358 -0.5247 -0.0079 2.7857

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.3638 -50.0942 -65.9884 -6.0519 -0.0466 -0.0341

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