GENERAL INFO

Title: 000100244
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81672
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 8 N 4 O 4
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: -752.341450063 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3600 -2.6623 1.1358 6.0915

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.1246 -98.5787 -79.2404 5.1071 -1.0691 7.2835

JOB |

Energies

Energy Value Units
SCF Done: -752.341432293 Eh
Zero-point correction 0.156932 Eh
Thermal correction to Energy 0.170222 Eh
Thermal correction to Enthalpy 0.171166 Eh
Thermal correction to Gibbs Free Energy 0.114450 Eh
Sum of electronic and zero-point Energies -752.184501 Eh
Sum of electronic and thermal Energies -752.171210 Eh
Sum of electronic and thermal Enthalpies -752.170266 Eh
Sum of electronic and thermal Free Energies -752.226982 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4492 2.6038 -0.7939 6.0913

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.6909 -102.1868 -77.0641 1.4225 -2.1806 3.7388

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