GENERAL INFO

Title: 000290333
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182687
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H12N2O4
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: -721.628155201 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0883 -1.2599 -1.0918 3.5095

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.9598 -100.8009 -81.2181 10.0589 -0.1537 6.2879

JOB |

Energies

Energy Value Units
SCF Done: -721.628109284 Eh
Zero-point correction 0.202877 Eh
Thermal correction to Energy 0.217381 Eh
Thermal correction to Enthalpy 0.218325 Eh
Thermal correction to Gibbs Free Energy 0.160177 Eh
Sum of electronic and zero-point Energies -721.425232 Eh
Sum of electronic and thermal Energies -721.410729 Eh
Sum of electronic and thermal Enthalpies -721.409784 Eh
Sum of electronic and thermal Free Energies -721.467932 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1434 1.1887 1.0116 3.5096

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.4327 -101.1567 -79.5912 -11.2769 -2.6038 0.1810

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