GENERAL INFO

Title: 000221609
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132716
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: -833.250296240 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1662 -1.2564 0.0092 2.5041

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.2702 -100.0936 -99.9517 -21.3157 0.1041 0.0313

JOB |

Energies

Energy Value Units
SCF Done: -833.250303915 Eh
Zero-point correction 0.175574 Eh
Thermal correction to Energy 0.189571 Eh
Thermal correction to Enthalpy 0.190515 Eh
Thermal correction to Gibbs Free Energy 0.132698 Eh
Sum of electronic and zero-point Energies -833.074730 Eh
Sum of electronic and thermal Energies -833.060733 Eh
Sum of electronic and thermal Enthalpies -833.059789 Eh
Sum of electronic and thermal Free Energies -833.117606 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1925 1.2098 0.0004 2.5042

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.8933 -99.1372 -99.9516 -21.2149 -0.0021 -0.0040

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