GENERAL INFO

Title: 000012095
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6658
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: -719.117006448 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.1289 0.6079 -0.0051 9.1492

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.3067 -79.4407 -81.6244 -8.2862 -0.0278 0.0023

JOB |

Energies

Energy Value Units
SCF Done: -719.117005465 Eh
Zero-point correction 0.158225 Eh
Thermal correction to Energy 0.170771 Eh
Thermal correction to Enthalpy 0.171715 Eh
Thermal correction to Gibbs Free Energy 0.117769 Eh
Sum of electronic and zero-point Energies -718.958781 Eh
Sum of electronic and thermal Energies -718.946235 Eh
Sum of electronic and thermal Enthalpies -718.945290 Eh
Sum of electronic and thermal Free Energies -718.999236 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.1310 -0.5769 0.0024 9.1492

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.7102 -79.5011 -81.6244 8.2660 0.0211 0.0033

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