GENERAL INFO

Title: 000276786
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174470
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H8N2O4
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: -833.291966881 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7447 4.6072 0.1936 4.6710

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.3863 -110.5672 -97.3243 14.7804 2.2589 -3.4794

JOB |

Energies

Energy Value Units
SCF Done: -833.291963851 Eh
Zero-point correction 0.175942 Eh
Thermal correction to Energy 0.189886 Eh
Thermal correction to Enthalpy 0.190830 Eh
Thermal correction to Gibbs Free Energy 0.133286 Eh
Sum of electronic and zero-point Energies -833.116022 Eh
Sum of electronic and thermal Energies -833.102078 Eh
Sum of electronic and thermal Enthalpies -833.101134 Eh
Sum of electronic and thermal Free Energies -833.158678 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9237 4.5787 0.0239 4.6710

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.2819 -111.3218 -96.8168 -15.3529 -0.0924 0.1622

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