GENERAL INFO

Title: 000241332
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146618
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: -566.772248561 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4845 -1.8836 0.3513 3.9766

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.5011 -78.0241 -62.4625 -8.4014 0.3076 -0.2660

JOB |

Energies

Energy Value Units
SCF Done: -566.772244458 Eh
Zero-point correction 0.121013 Eh
Thermal correction to Energy 0.130815 Eh
Thermal correction to Enthalpy 0.131759 Eh
Thermal correction to Gibbs Free Energy 0.085468 Eh
Sum of electronic and zero-point Energies -566.651231 Eh
Sum of electronic and thermal Energies -566.641430 Eh
Sum of electronic and thermal Enthalpies -566.640486 Eh
Sum of electronic and thermal Free Energies -566.686777 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5030 1.8822 0.0020 3.9766

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.5416 -78.0275 -62.5218 8.3851 0.0125 0.0001

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