GENERAL INFO

Title: 000290402
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182640
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: -721.576001331 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5864 -1.5973 0.5695 5.8381

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.0640 -94.6666 -79.6829 -7.3172 -0.8226 -0.0591

JOB |

Energies

Energy Value Units
SCF Done: -721.576017762 Eh
Zero-point correction 0.202189 Eh
Thermal correction to Energy 0.217061 Eh
Thermal correction to Enthalpy 0.218005 Eh
Thermal correction to Gibbs Free Energy 0.159497 Eh
Sum of electronic and zero-point Energies -721.373829 Eh
Sum of electronic and thermal Energies -721.358957 Eh
Sum of electronic and thermal Enthalpies -721.358013 Eh
Sum of electronic and thermal Free Energies -721.416521 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6423 1.4217 -0.4815 5.8385

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.2751 -90.9222 -83.5936 -5.2610 4.6849 6.7080

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