GENERAL INFO

Title: 000041466
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27377
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 10 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: -455.843899361 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8977 -1.5313 0.6664 3.3445

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.6613 -47.3025 -52.8500 -2.0356 5.2414 -0.9999

JOB |

Energies

Energy Value Units
SCF Done: -455.843886931 Eh
Zero-point correction 0.155867 Eh
Thermal correction to Energy 0.164551 Eh
Thermal correction to Enthalpy 0.165495 Eh
Thermal correction to Gibbs Free Energy 0.122440 Eh
Sum of electronic and zero-point Energies -455.688020 Eh
Sum of electronic and thermal Energies -455.679336 Eh
Sum of electronic and thermal Enthalpies -455.678392 Eh
Sum of electronic and thermal Free Energies -455.721447 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8846 1.6420 0.4105 3.3445

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.5424 -47.2981 -52.3225 -2.9906 -3.8556 0.8474

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