GENERAL INFO

Title: 000135732
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68716
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 10 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: -493.916227335 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2409 -2.2626 0.0053 3.1845

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.1842 -61.6366 -58.9713 7.9336 -0.0149 0.0211

JOB |

Energies

Energy Value Units
SCF Done: -493.916227289 Eh
Zero-point correction 0.157605 Eh
Thermal correction to Energy 0.169185 Eh
Thermal correction to Enthalpy 0.170130 Eh
Thermal correction to Gibbs Free Energy 0.118691 Eh
Sum of electronic and zero-point Energies -493.758622 Eh
Sum of electronic and thermal Energies -493.747042 Eh
Sum of electronic and thermal Enthalpies -493.746098 Eh
Sum of electronic and thermal Free Energies -493.797536 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2421 -2.2614 -0.0060 3.1845

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.2952 -61.6437 -58.9713 -8.4981 -0.0252 -0.0099

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