GENERAL INFO

Title: 000210410
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122251
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: -381.965614609 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3566 -4.2276 -0.0106 4.4399

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.7496 -50.4647 -50.8341 -1.0759 0.0040 -0.0235

JOB |

Energies

Energy Value Units
SCF Done: -381.965609035 Eh
Zero-point correction 0.172354 Eh
Thermal correction to Energy 0.182034 Eh
Thermal correction to Enthalpy 0.182979 Eh
Thermal correction to Gibbs Free Energy 0.136585 Eh
Sum of electronic and zero-point Energies -381.793255 Eh
Sum of electronic and thermal Energies -381.783575 Eh
Sum of electronic and thermal Enthalpies -381.782630 Eh
Sum of electronic and thermal Free Energies -381.829024 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4289 4.2037 0.0026 4.4399

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.8905 -50.3838 -50.8339 1.3667 -0.0099 -0.0085

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