GENERAL INFO

Title: 000154042
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97920
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 12 N 2 O 2
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: -571.253096222 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0013 2.2365 -0.4255 2.2766

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.9570 -60.0144 -76.7971 -0.0056 -0.0024 -3.4870

JOB |

Energies

Energy Value Units
SCF Done: -571.253064824 Eh
Zero-point correction 0.193687 Eh
Thermal correction to Energy 0.207164 Eh
Thermal correction to Enthalpy 0.208108 Eh
Thermal correction to Gibbs Free Energy 0.154957 Eh
Sum of electronic and zero-point Energies -571.059378 Eh
Sum of electronic and thermal Energies -571.045901 Eh
Sum of electronic and thermal Enthalpies -571.044957 Eh
Sum of electronic and thermal Free Energies -571.098108 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 2.2759 0.0611 2.2767

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.9554 -58.3998 -77.5048 0.0000 -0.0004 -0.0074

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