GENERAL INFO

Title: 000279615
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175274
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H12N4O2
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: -604.563865521 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4986 1.4056 0.2399 2.8769

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.0750 -79.2866 -65.7683 8.3382 6.0009 -2.0851

JOB |

Energies

Energy Value Units
SCF Done: -604.563863328 Eh
Zero-point correction 0.194677 Eh
Thermal correction to Energy 0.207850 Eh
Thermal correction to Enthalpy 0.208794 Eh
Thermal correction to Gibbs Free Energy 0.155807 Eh
Sum of electronic and zero-point Energies -604.369186 Eh
Sum of electronic and thermal Energies -604.356013 Eh
Sum of electronic and thermal Enthalpies -604.355069 Eh
Sum of electronic and thermal Free Energies -604.408056 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7210 -0.8796 0.3141 2.8769

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.4597 -82.4574 -65.2740 6.9037 -5.0862 2.6351

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