GENERAL INFO

Title: 000189302
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117048
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: -457.027495231 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5816 2.5536 0.2181 2.6281

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.4449 -71.1672 -53.3828 9.1371 0.4737 1.7727

JOB |

Energies

Energy Value Units
SCF Done: -457.027492822 Eh
Zero-point correction 0.175541 Eh
Thermal correction to Energy 0.186631 Eh
Thermal correction to Enthalpy 0.187576 Eh
Thermal correction to Gibbs Free Energy 0.138130 Eh
Sum of electronic and zero-point Energies -456.851952 Eh
Sum of electronic and thermal Energies -456.840861 Eh
Sum of electronic and thermal Enthalpies -456.839917 Eh
Sum of electronic and thermal Free Energies -456.889363 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0476 -2.2694 0.8125 2.6283

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.6077 -67.2801 -53.7760 12.2234 -2.9445 2.3323

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