GENERAL INFO

Title: 000091630
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58963
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: -495.089064547 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8472 3.2136 -3.3205 4.9764

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.7404 -73.5955 -60.2854 -1.3206 -2.6887 -1.6289

JOB |

Energies

Energy Value Units
SCF Done: -495.089065780 Eh
Zero-point correction 0.179080 Eh
Thermal correction to Energy 0.191281 Eh
Thermal correction to Enthalpy 0.192225 Eh
Thermal correction to Gibbs Free Energy 0.139479 Eh
Sum of electronic and zero-point Energies -494.909986 Eh
Sum of electronic and thermal Energies -494.897785 Eh
Sum of electronic and thermal Enthalpies -494.896841 Eh
Sum of electronic and thermal Free Energies -494.949587 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5069 -3.0632 3.6210 4.9765

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.5033 -73.9373 -60.8076 -1.2605 2.5513 -0.2206

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