GENERAL INFO

Title: 000007526
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4330
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 10 N 2 O 1
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: -380.705193496 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9882 0.3370 1.3789 5.1863

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.2213 -46.0972 -47.4277 -0.7885 -2.8850 -0.2028

JOB |

Energies

Energy Value Units
SCF Done: -380.705126073 Eh
Zero-point correction 0.152209 Eh
Thermal correction to Energy 0.159712 Eh
Thermal correction to Enthalpy 0.160657 Eh
Thermal correction to Gibbs Free Energy 0.120248 Eh
Sum of electronic and zero-point Energies -380.552917 Eh
Sum of electronic and thermal Energies -380.545414 Eh
Sum of electronic and thermal Enthalpies -380.544470 Eh
Sum of electronic and thermal Free Energies -380.584878 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0720 0.0736 1.0810 5.1864

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.3023 -46.0610 -47.0627 0.4592 2.0974 -0.0584

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