GENERAL INFO

Title: 000149766
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82909
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: -457.104422229 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2880 0.7063 1.5117 1.6933

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.7781 -55.4449 -55.7308 2.8233 1.6495 -0.4718

JOB |

Energies

Energy Value Units
SCF Done: -457.104434447 Eh
Zero-point correction 0.177202 Eh
Thermal correction to Energy 0.188694 Eh
Thermal correction to Enthalpy 0.189638 Eh
Thermal correction to Gibbs Free Energy 0.138173 Eh
Sum of electronic and zero-point Energies -456.927233 Eh
Sum of electronic and thermal Energies -456.915741 Eh
Sum of electronic and thermal Enthalpies -456.914797 Eh
Sum of electronic and thermal Free Energies -456.966262 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2895 1.0716 -1.2788 1.6933

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.7425 -55.7124 -55.5361 -3.0754 0.9926 0.4610

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