GENERAL INFO

Title: 000244328
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149313
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: -571.316672992 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5844 2.8336 -1.3306 5.5513

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4670 -72.3620 -72.1712 -4.1884 -2.5357 -3.0021

JOB |

Energies

Energy Value Units
SCF Done: -571.316664823 Eh
Zero-point correction 0.196007 Eh
Thermal correction to Energy 0.207962 Eh
Thermal correction to Enthalpy 0.208906 Eh
Thermal correction to Gibbs Free Energy 0.156638 Eh
Sum of electronic and zero-point Energies -571.120658 Eh
Sum of electronic and thermal Energies -571.108703 Eh
Sum of electronic and thermal Enthalpies -571.107759 Eh
Sum of electronic and thermal Free Energies -571.160027 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6088 -2.7186 -1.4782 5.5513

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.7279 -72.7068 -71.9308 -4.0277 2.6013 3.0642

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