GENERAL INFO

Title: 000264343
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163106
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H4N2O5
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: -791.803223248 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6221 1.6632 -0.0002 3.9857

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.8726 -92.4806 -83.1328 -4.6880 -0.0036 -0.0037

JOB |

Energies

Energy Value Units
SCF Done: -791.803223129 Eh
Zero-point correction 0.116416 Eh
Thermal correction to Energy 0.128231 Eh
Thermal correction to Enthalpy 0.129175 Eh
Thermal correction to Gibbs Free Energy 0.077241 Eh
Sum of electronic and zero-point Energies -791.686807 Eh
Sum of electronic and thermal Energies -791.674992 Eh
Sum of electronic and thermal Enthalpies -791.674048 Eh
Sum of electronic and thermal Free Energies -791.725982 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6199 -1.6682 0.0004 3.9857

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.0673 -92.5162 -83.1328 4.5929 0.0015 -0.0003

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