GENERAL INFO

Title: 000029841
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21173
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: -457.076156258 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4481 1.5171 1.7925 2.7589

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.4523 -54.3235 -56.3380 6.1401 3.0935 -3.2454

JOB |

Energies

Energy Value Units
SCF Done: -457.076126774 Eh
Zero-point correction 0.176260 Eh
Thermal correction to Energy 0.187241 Eh
Thermal correction to Enthalpy 0.188185 Eh
Thermal correction to Gibbs Free Energy 0.140016 Eh
Sum of electronic and zero-point Energies -456.899866 Eh
Sum of electronic and thermal Energies -456.888886 Eh
Sum of electronic and thermal Enthalpies -456.887941 Eh
Sum of electronic and thermal Free Energies -456.936111 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7647 0.6434 -2.0206 2.7588

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.2723 -50.3887 -57.3395 -3.7750 4.9181 0.7812

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