GENERAL INFO

Title: 000252396
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154303
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H12N2O2
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: -571.258247173 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2346 -3.0890 -0.2570 3.1085

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.8758 -71.7878 -73.2496 -13.8524 10.0973 -2.5873

JOB |

Energies

Energy Value Units
SCF Done: -571.258251575 Eh
Zero-point correction 0.195451 Eh
Thermal correction to Energy 0.207648 Eh
Thermal correction to Enthalpy 0.208592 Eh
Thermal correction to Gibbs Free Energy 0.156221 Eh
Sum of electronic and zero-point Energies -571.062801 Eh
Sum of electronic and thermal Energies -571.050604 Eh
Sum of electronic and thermal Enthalpies -571.049660 Eh
Sum of electronic and thermal Free Energies -571.102030 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1679 3.0898 -0.2956 3.1085

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.1831 -72.2713 -73.3966 -14.1183 -9.9470 2.2139

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