GENERAL INFO

Title: 000014532
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9250
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: -496.127064559 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3709 0.7824 -0.0454 1.5791

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.6088 -56.3030 -70.8544 3.5634 0.7357 -1.5683

JOB |

Energies

Energy Value Units
SCF Done: -496.127074648 Eh
Zero-point correction 0.190889 Eh
Thermal correction to Energy 0.202332 Eh
Thermal correction to Enthalpy 0.203276 Eh
Thermal correction to Gibbs Free Energy 0.154223 Eh
Sum of electronic and zero-point Energies -495.936186 Eh
Sum of electronic and thermal Energies -495.924743 Eh
Sum of electronic and thermal Enthalpies -495.923799 Eh
Sum of electronic and thermal Free Energies -495.972851 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3646 -0.7879 0.1030 1.5791

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.5483 -56.3221 -70.7604 -3.5222 -1.3443 -1.5349

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