GENERAL INFO

Title: 000074752
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41889
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: -719.119589863 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.3593 2.8637 -0.0031 7.8968

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.3620 -78.0435 -81.3012 -0.9150 -0.0125 0.0016

JOB |

Energies

Energy Value Units
SCF Done: -719.119591001 Eh
Zero-point correction 0.158217 Eh
Thermal correction to Energy 0.171184 Eh
Thermal correction to Enthalpy 0.172128 Eh
Thermal correction to Gibbs Free Energy 0.116915 Eh
Sum of electronic and zero-point Energies -718.961374 Eh
Sum of electronic and thermal Energies -718.948407 Eh
Sum of electronic and thermal Enthalpies -718.947463 Eh
Sum of electronic and thermal Free Energies -719.002676 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.3454 2.8992 0.0031 7.8968

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.8161 -77.9564 -81.3013 0.6696 -0.0123 -0.0014

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