GENERAL INFO

Title: 000182074
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105762
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 10 N 4 O 3
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: -678.558880671 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1581 0.1687 3.4892 4.1061

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.8732 -83.0194 -71.1688 8.6763 12.6776 0.9924

JOB |

Energies

Energy Value Units
SCF Done: -678.558953541 Eh
Zero-point correction 0.176024 Eh
Thermal correction to Energy 0.189968 Eh
Thermal correction to Enthalpy 0.190912 Eh
Thermal correction to Gibbs Free Energy 0.134704 Eh
Sum of electronic and zero-point Energies -678.382930 Eh
Sum of electronic and thermal Energies -678.368986 Eh
Sum of electronic and thermal Enthalpies -678.368042 Eh
Sum of electronic and thermal Free Energies -678.424249 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1857 -1.0691 -3.3078 4.1063

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.9101 -84.9133 -73.5594 -2.2235 13.0255 5.3515

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