GENERAL INFO

Title: 000142325
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76478
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: -381.904799784 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3676 -0.5627 -0.1972 1.4920

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.1629 -50.8521 -48.1823 2.5452 -1.1274 1.3138

JOB |

Energies

Energy Value Units
SCF Done: -381.904803738 Eh
Zero-point correction 0.169757 Eh
Thermal correction to Energy 0.180157 Eh
Thermal correction to Enthalpy 0.181101 Eh
Thermal correction to Gibbs Free Energy 0.135215 Eh
Sum of electronic and zero-point Energies -381.735046 Eh
Sum of electronic and thermal Energies -381.724647 Eh
Sum of electronic and thermal Enthalpies -381.723703 Eh
Sum of electronic and thermal Free Energies -381.769588 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3712 0.5521 -0.2027 1.4920

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.1546 -51.0810 -48.0277 2.5812 0.8250 -1.1708

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