GENERAL INFO

Title: 000295866
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186710
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H6N2O3
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: -566.649394480 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4891 1.7907 -0.0026 3.0663

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.6482 -54.3933 -62.6835 8.4577 0.0057 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -566.649402037 Eh
Zero-point correction 0.119824 Eh
Thermal correction to Energy 0.129523 Eh
Thermal correction to Enthalpy 0.130467 Eh
Thermal correction to Gibbs Free Energy 0.083930 Eh
Sum of electronic and zero-point Energies -566.529578 Eh
Sum of electronic and thermal Energies -566.519879 Eh
Sum of electronic and thermal Enthalpies -566.518935 Eh
Sum of electronic and thermal Free Energies -566.565472 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5718 1.6698 -0.0026 3.0663

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.7470 -55.4694 -62.6839 9.9599 0.0061 0.0003

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