GENERAL INFO

Title: 000283327
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180286
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H4N2O6
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: -828.846155334 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1330 7.1832 -0.0356 8.2874

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.1224 -86.4162 -86.9006 -0.0778 0.1924 0.2336

JOB |

Energies

Energy Value Units
SCF Done: -828.846157216 Eh
Zero-point correction 0.113706 Eh
Thermal correction to Energy 0.126535 Eh
Thermal correction to Enthalpy 0.127479 Eh
Thermal correction to Gibbs Free Energy 0.072368 Eh
Sum of electronic and zero-point Energies -828.732451 Eh
Sum of electronic and thermal Energies -828.719622 Eh
Sum of electronic and thermal Enthalpies -828.718678 Eh
Sum of electronic and thermal Free Energies -828.773790 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9445 7.2870 -0.1402 8.2873

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.1106 -85.5099 -86.8810 -0.3166 -0.3136 0.0040

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