GENERAL INFO

Title: 000043774
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28097
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: -457.020930476 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1294 3.1282 3.0957 5.4002

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.7918 -56.3557 -56.7151 -4.6690 -0.4959 -2.7335

JOB |

Energies

Energy Value Units
SCF Done: -457.020937113 Eh
Zero-point correction 0.174184 Eh
Thermal correction to Energy 0.185457 Eh
Thermal correction to Enthalpy 0.186401 Eh
Thermal correction to Gibbs Free Energy 0.136593 Eh
Sum of electronic and zero-point Energies -456.846753 Eh
Sum of electronic and thermal Energies -456.835480 Eh
Sum of electronic and thermal Enthalpies -456.834536 Eh
Sum of electronic and thermal Free Energies -456.884344 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6013 3.2222 2.4097 5.3999

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.7571 -56.2817 -55.7796 -5.2141 -0.1990 -2.0209

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