GENERAL INFO

Title: 000272142
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171490
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H6N2O5
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: -945.270271941 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0379 -5.2180 0.1479 5.2203

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.3501 -96.3633 -106.9044 -2.6368 -0.4623 -0.1434

JOB |

Energies

Energy Value Units
SCF Done: -945.270269389 Eh
Zero-point correction 0.163621 Eh
Thermal correction to Energy 0.177874 Eh
Thermal correction to Enthalpy 0.178818 Eh
Thermal correction to Gibbs Free Energy 0.122280 Eh
Sum of electronic and zero-point Energies -945.106648 Eh
Sum of electronic and thermal Energies -945.092396 Eh
Sum of electronic and thermal Enthalpies -945.091452 Eh
Sum of electronic and thermal Free Energies -945.147990 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0657 5.2198 -0.0031 5.2203

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.2303 -96.0782 -106.8968 -3.7680 -0.0042 0.0026

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