GENERAL INFO

Title: 000065745
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38299
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 6 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: -562.968564360 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7317 -1.5912 -0.0676 3.1621

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.2718 -53.8520 -64.6563 -0.8763 0.2519 3.3645

JOB |

Energies

Energy Value Units
SCF Done: -562.968596659 Eh
Zero-point correction 0.124302 Eh
Thermal correction to Energy 0.133481 Eh
Thermal correction to Enthalpy 0.134426 Eh
Thermal correction to Gibbs Free Energy 0.089845 Eh
Sum of electronic and zero-point Energies -562.844295 Eh
Sum of electronic and thermal Energies -562.835115 Eh
Sum of electronic and thermal Enthalpies -562.834171 Eh
Sum of electronic and thermal Free Energies -562.878752 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2714 2.1999 0.0109 3.1621

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.5214 -53.8978 -65.7301 -1.8303 -0.0466 0.0062

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