GENERAL INFO

Title: 000129667
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67037
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: -496.078539963 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2046 3.0786 -0.2435 3.3149

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.3278 -58.4192 -70.3989 1.7101 1.2435 1.3884

JOB |

Energies

Energy Value Units
SCF Done: -496.078552082 Eh
Zero-point correction 0.190429 Eh
Thermal correction to Energy 0.201857 Eh
Thermal correction to Enthalpy 0.202802 Eh
Thermal correction to Gibbs Free Energy 0.152211 Eh
Sum of electronic and zero-point Energies -495.888123 Eh
Sum of electronic and thermal Energies -495.876695 Eh
Sum of electronic and thermal Enthalpies -495.875751 Eh
Sum of electronic and thermal Free Energies -495.926342 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2457 3.0719 -0.0350 3.3150

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.7265 -58.9899 -70.0448 -2.1289 1.4342 -2.3827

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