GENERAL INFO

Title: 000128865
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67486
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 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: -457.095787252 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2551 0.0537 -1.1133 2.5155

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.9969 -46.3514 -58.7056 2.4942 -1.2189 -0.6471

JOB |

Energies

Energy Value Units
SCF Done: -457.095755826 Eh
Zero-point correction 0.175878 Eh
Thermal correction to Energy 0.187183 Eh
Thermal correction to Enthalpy 0.188127 Eh
Thermal correction to Gibbs Free Energy 0.139218 Eh
Sum of electronic and zero-point Energies -456.919878 Eh
Sum of electronic and thermal Energies -456.908573 Eh
Sum of electronic and thermal Enthalpies -456.907629 Eh
Sum of electronic and thermal Free Energies -456.956537 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1825 -0.0418 -1.2496 2.5152

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.5764 -46.3600 -58.6333 2.0843 1.0797 1.5476

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