GENERAL INFO

Title: 000071070
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46545
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 14 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: -605.737355156 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2356 -0.9905 1.0785 3.5515

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.0775 -72.0640 -71.9114 0.1532 2.0131 -3.0798

JOB |

Energies

Energy Value Units
SCF Done: -605.737343517 Eh
Zero-point correction 0.215527 Eh
Thermal correction to Energy 0.230028 Eh
Thermal correction to Enthalpy 0.230973 Eh
Thermal correction to Gibbs Free Energy 0.171868 Eh
Sum of electronic and zero-point Energies -605.521817 Eh
Sum of electronic and thermal Energies -605.507315 Eh
Sum of electronic and thermal Enthalpies -605.506371 Eh
Sum of electronic and thermal Free Energies -605.565475 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2651 -0.9544 -1.0210 3.5516

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.3785 -72.4866 -71.3626 -0.3291 2.7487 2.9993

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