GENERAL INFO

Title: 000082603
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52195
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 8 N 2 O 4
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: -719.091904249 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4176 -7.4862 -0.2161 7.8699

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.7771 -82.0118 -82.9493 -4.4952 9.6091 1.5198

JOB |

Energies

Energy Value Units
SCF Done: -719.091890120 Eh
Zero-point correction 0.156943 Eh
Thermal correction to Energy 0.170246 Eh
Thermal correction to Enthalpy 0.171190 Eh
Thermal correction to Gibbs Free Energy 0.115906 Eh
Sum of electronic and zero-point Energies -718.934947 Eh
Sum of electronic and thermal Energies -718.921644 Eh
Sum of electronic and thermal Enthalpies -718.920700 Eh
Sum of electronic and thermal Free Energies -718.975985 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2997 -7.5261 0.0711 7.8700

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.6567 -81.9945 -83.2458 4.4360 9.7870 -0.8302

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