GENERAL INFO

Title: 000185685
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110950
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: -457.121638421 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0998 4.0398 0.0409 4.5531

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.4228 -52.6691 -57.4414 -1.7895 -8.5828 -0.8955

JOB |

Energies

Energy Value Units
SCF Done: -457.121632286 Eh
Zero-point correction 0.177469 Eh
Thermal correction to Energy 0.188801 Eh
Thermal correction to Enthalpy 0.189745 Eh
Thermal correction to Gibbs Free Energy 0.138917 Eh
Sum of electronic and zero-point Energies -456.944164 Eh
Sum of electronic and thermal Energies -456.932832 Eh
Sum of electronic and thermal Enthalpies -456.931888 Eh
Sum of electronic and thermal Free Energies -456.982715 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4550 0.1970 3.8293 4.5529

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.5491 -59.0046 -52.4856 8.7179 1.6234 -1.0801

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