GENERAL INFO

Title: 000235466
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137309
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H6N4O3
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: -638.084467893 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8603 -2.1806 -0.2368 2.3560

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.7367 -70.0839 -67.4933 2.3865 1.1626 -0.2280

JOB |

Energies

Energy Value Units
SCF Done: -638.084469214 Eh
Zero-point correction 0.127628 Eh
Thermal correction to Energy 0.137662 Eh
Thermal correction to Enthalpy 0.138606 Eh
Thermal correction to Gibbs Free Energy 0.091672 Eh
Sum of electronic and zero-point Energies -637.956842 Eh
Sum of electronic and thermal Energies -637.946807 Eh
Sum of electronic and thermal Enthalpies -637.945863 Eh
Sum of electronic and thermal Free Energies -637.992797 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9899 -2.1380 0.0027 2.3561

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.3472 -70.1331 -67.4221 -3.2562 0.0118 -0.0146

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