GENERAL INFO

Title: 000025459
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17518
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 12 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: -381.888129469 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1540 -0.6425 0.9634 1.6349

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.2691 -51.4740 -52.4265 -2.0437 -0.6029 3.7729

JOB |

Energies

Energy Value Units
SCF Done: -381.888127845 Eh
Zero-point correction 0.171441 Eh
Thermal correction to Energy 0.181441 Eh
Thermal correction to Enthalpy 0.182386 Eh
Thermal correction to Gibbs Free Energy 0.135393 Eh
Sum of electronic and zero-point Energies -381.716686 Eh
Sum of electronic and thermal Energies -381.706686 Eh
Sum of electronic and thermal Enthalpies -381.705742 Eh
Sum of electronic and thermal Free Energies -381.752735 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1249 -1.1851 0.0577 1.6350

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.2471 -55.5612 -48.4525 0.3233 -2.0125 1.3471

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