GENERAL INFO

Title: 000289639
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183237
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H8N2O4
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: -719.214148357 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8141 -0.1656 -4.3312 5.7735

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.7922 -82.5377 -83.6273 0.8774 -12.1674 3.7871

JOB |

Energies

Energy Value Units
SCF Done: -719.214153851 Eh
Zero-point correction 0.160875 Eh
Thermal correction to Energy 0.172560 Eh
Thermal correction to Enthalpy 0.173504 Eh
Thermal correction to Gibbs Free Energy 0.121879 Eh
Sum of electronic and zero-point Energies -719.053279 Eh
Sum of electronic and thermal Energies -719.041594 Eh
Sum of electronic and thermal Enthalpies -719.040650 Eh
Sum of electronic and thermal Free Energies -719.092275 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8566 1.8488 3.8782 5.7734

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.1578 -85.6181 -81.3409 -6.0109 -10.1385 -2.7755

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