GENERAL INFO

Title: 000224863
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130606
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H8N2O3
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: -796.293090652 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3061 2.5674 -0.0009 4.1859

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.6420 -111.2306 -97.9116 3.4838 -0.0049 0.0012

JOB |

Energies

Energy Value Units
SCF Done: -796.293096137 Eh
Zero-point correction 0.178611 Eh
Thermal correction to Energy 0.191987 Eh
Thermal correction to Enthalpy 0.192931 Eh
Thermal correction to Gibbs Free Energy 0.137714 Eh
Sum of electronic and zero-point Energies -796.114485 Eh
Sum of electronic and thermal Energies -796.101109 Eh
Sum of electronic and thermal Enthalpies -796.100165 Eh
Sum of electronic and thermal Free Energies -796.155382 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2759 -2.6059 -0.0009 4.1860

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.9240 -111.2443 -97.9117 2.8419 0.0051 -0.0014

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