GENERAL INFO

Title: 000205688
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124590
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H6N2O3
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: -680.817944506 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2428 3.6420 -0.1345 6.3851

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.9902 -79.0615 -81.2486 -3.6605 -0.0671 0.0377

JOB |

Energies

Energy Value Units
SCF Done: -680.817935165 Eh
Zero-point correction 0.137660 Eh
Thermal correction to Energy 0.147930 Eh
Thermal correction to Enthalpy 0.148874 Eh
Thermal correction to Gibbs Free Energy 0.101494 Eh
Sum of electronic and zero-point Energies -680.680275 Eh
Sum of electronic and thermal Energies -680.670005 Eh
Sum of electronic and thermal Enthalpies -680.669061 Eh
Sum of electronic and thermal Free Energies -680.716441 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2869 3.5801 0.0021 6.3850

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.0452 -78.9612 -81.2426 -4.1123 0.0066 0.0077

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