GENERAL INFO

Title: 000075630
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47927
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: -381.894955833 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4040 1.6104 1.2761 4.8597

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.8225 -47.5032 -49.4439 2.3398 3.0183 -0.3213

JOB |

Energies

Energy Value Units
SCF Done: -381.894944751 Eh
Zero-point correction 0.169449 Eh
Thermal correction to Energy 0.179670 Eh
Thermal correction to Enthalpy 0.180615 Eh
Thermal correction to Gibbs Free Energy 0.134027 Eh
Sum of electronic and zero-point Energies -381.725496 Eh
Sum of electronic and thermal Energies -381.715274 Eh
Sum of electronic and thermal Enthalpies -381.714330 Eh
Sum of electronic and thermal Free Energies -381.760918 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1856 2.4687 0.0193 4.8595

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.6566 -49.1204 -48.6470 -4.9007 -0.0770 -0.0129

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