GENERAL INFO

Title: 000128493
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66049
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -496.123274651 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8764 -3.4651 1.5176 3.8831

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.1206 -67.6374 -66.4677 3.6183 1.5653 0.9131

JOB |

Energies

Energy Value Units
SCF Done: -496.123278970 Eh
Zero-point correction 0.191004 Eh
Thermal correction to Energy 0.202440 Eh
Thermal correction to Enthalpy 0.203384 Eh
Thermal correction to Gibbs Free Energy 0.153004 Eh
Sum of electronic and zero-point Energies -495.932275 Eh
Sum of electronic and thermal Energies -495.920839 Eh
Sum of electronic and thermal Enthalpies -495.919895 Eh
Sum of electronic and thermal Free Energies -495.970275 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8102 3.4894 1.4986 3.8831

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.1743 -67.3477 -66.5243 4.1794 -1.4954 -0.9759

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