GENERAL INFO

Title: 000291803
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181610
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H12N2O6
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: -1176.34532040 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0067 -0.1782 0.0003 0.1784

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.4367 -139.9461 -125.1375 0.1993 8.7876 -0.0663

JOB |

Energies

Energy Value Units
SCF Done: -1176.34527439 Eh
Zero-point correction 0.257866 Eh
Thermal correction to Energy 0.278272 Eh
Thermal correction to Enthalpy 0.279217 Eh
Thermal correction to Gibbs Free Energy 0.205413 Eh
Sum of electronic and zero-point Energies -1176.087409 Eh
Sum of electronic and thermal Energies -1176.067002 Eh
Sum of electronic and thermal Enthalpies -1176.066058 Eh
Sum of electronic and thermal Free Energies -1176.139861 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0069 -0.0004 0.1781 0.1783

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.9062 -126.6724 -139.9002 4.1337 0.0817 -0.1442

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