GENERAL INFO

Title: 000084339
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54929
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: -719.067825790 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1917 0.9263 -0.0027 3.3234

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.0201 -75.9542 -81.5894 29.7110 -0.0016 -0.0167

JOB |

Energies

Energy Value Units
SCF Done: -719.067825915 Eh
Zero-point correction 0.156216 Eh
Thermal correction to Energy 0.169602 Eh
Thermal correction to Enthalpy 0.170546 Eh
Thermal correction to Gibbs Free Energy 0.114384 Eh
Sum of electronic and zero-point Energies -718.911610 Eh
Sum of electronic and thermal Energies -718.898224 Eh
Sum of electronic and thermal Enthalpies -718.897280 Eh
Sum of electronic and thermal Free Energies -718.953442 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1731 0.9882 0.0049 3.3234

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.3783 -76.9937 -81.5895 -29.9064 0.0026 0.0028

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