GENERAL INFO

Title: 000107551
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84941
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 12 N 2 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: -495.026767564 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2004 5.0773 -1.0416 6.0915

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.5217 -64.2345 -62.3946 -5.4150 -3.1700 -0.9578

JOB |

Energies

Energy Value Units
SCF Done: -495.026774320 Eh
Zero-point correction 0.178848 Eh
Thermal correction to Energy 0.191074 Eh
Thermal correction to Enthalpy 0.192018 Eh
Thermal correction to Gibbs Free Energy 0.140818 Eh
Sum of electronic and zero-point Energies -494.847927 Eh
Sum of electronic and thermal Energies -494.835700 Eh
Sum of electronic and thermal Enthalpies -494.834756 Eh
Sum of electronic and thermal Free Energies -494.885956 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7223 -5.5867 1.7110 6.0914

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.4442 -67.5843 -62.2928 3.6340 2.2853 -0.6200

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