GENERAL INFO

Title: 000299142
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188302
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H12N2O2
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: -457.097809338 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6742 -1.3491 -1.2736 4.1160

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.6312 -57.1805 -59.8435 0.9339 2.6682 -4.2260

JOB |

Energies

Energy Value Units
SCF Done: -457.097775893 Eh
Zero-point correction 0.176013 Eh
Thermal correction to Energy 0.187282 Eh
Thermal correction to Enthalpy 0.188226 Eh
Thermal correction to Gibbs Free Energy 0.139608 Eh
Sum of electronic and zero-point Energies -456.921763 Eh
Sum of electronic and thermal Energies -456.910494 Eh
Sum of electronic and thermal Enthalpies -456.909550 Eh
Sum of electronic and thermal Free Energies -456.958168 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7392 -1.6873 0.3332 4.1158

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.5917 -61.0679 -54.0195 1.6223 2.3569 -1.7631

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