GENERAL INFO

Title: 000224854
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130612
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: -571.258885721 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3616 -3.0364 0.0024 3.8466

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.1693 -62.1762 -71.5205 -5.9180 -0.0014 0.0056

JOB |

Energies

Energy Value Units
SCF Done: -571.258884047 Eh
Zero-point correction 0.193459 Eh
Thermal correction to Energy 0.205870 Eh
Thermal correction to Enthalpy 0.206814 Eh
Thermal correction to Gibbs Free Energy 0.153875 Eh
Sum of electronic and zero-point Energies -571.065425 Eh
Sum of electronic and thermal Energies -571.053014 Eh
Sum of electronic and thermal Enthalpies -571.052070 Eh
Sum of electronic and thermal Free Energies -571.105009 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3394 -3.0535 -0.0008 3.8466

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.1238 -63.2437 -71.5205 -6.4001 -0.0048 -0.0016

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