GENERAL INFO

Title: 000257140
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162029
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H10N2O2
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: -493.973838016 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0414 -1.5766 0.2597 2.5924

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.4339 -66.3981 -56.8286 -11.6354 -2.6916 3.5881

JOB |

Energies

Energy Value Units
SCF Done: -493.973827589 Eh
Zero-point correction 0.161463 Eh
Thermal correction to Energy 0.171401 Eh
Thermal correction to Enthalpy 0.172345 Eh
Thermal correction to Gibbs Free Energy 0.126550 Eh
Sum of electronic and zero-point Energies -493.812364 Eh
Sum of electronic and thermal Energies -493.802426 Eh
Sum of electronic and thermal Enthalpies -493.801482 Eh
Sum of electronic and thermal Free Energies -493.847277 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0064 -1.5723 0.4725 2.5925

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.3047 -67.8136 -56.5647 9.8986 -7.1838 1.6903

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