GENERAL INFO

Title: 000171693
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107906
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: -495.108381505 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0892 -0.6864 -0.1667 0.7120

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.3869 -72.9605 -58.3914 -6.1593 1.0958 1.6823

JOB |

Energies

Energy Value Units
SCF Done: -495.108381416 Eh
Zero-point correction 0.179951 Eh
Thermal correction to Energy 0.191966 Eh
Thermal correction to Enthalpy 0.192910 Eh
Thermal correction to Gibbs Free Energy 0.140958 Eh
Sum of electronic and zero-point Energies -494.928431 Eh
Sum of electronic and thermal Energies -494.916416 Eh
Sum of electronic and thermal Enthalpies -494.915472 Eh
Sum of electronic and thermal Free Energies -494.967423 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0672 -0.6898 0.1631 0.7120

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.9833 -73.3914 -58.4228 5.4978 1.0470 -1.7997

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