GENERAL INFO

Title: 000240582
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149527
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H12N2O3
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: -646.483776850 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1863 -0.5123 -0.2565 0.6025

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.3632 -81.4488 -73.7323 0.5812 -1.0258 -1.6319

JOB |

Energies

Energy Value Units
SCF Done: -646.483815864 Eh
Zero-point correction 0.197903 Eh
Thermal correction to Energy 0.211389 Eh
Thermal correction to Enthalpy 0.212333 Eh
Thermal correction to Gibbs Free Energy 0.158439 Eh
Sum of electronic and zero-point Energies -646.285913 Eh
Sum of electronic and thermal Energies -646.272427 Eh
Sum of electronic and thermal Enthalpies -646.271483 Eh
Sum of electronic and thermal Free Energies -646.325377 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2309 0.4790 0.2826 0.6022

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.1826 -81.4151 -73.9339 -1.1190 1.2709 -1.8879

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