GENERAL INFO

Title: 000259227
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160391
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H8N2O3
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: -567.943419735 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7672 -2.8095 -1.4099 3.6062

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.0664 -64.3043 -65.9583 -0.8512 8.2470 -0.1457

JOB |

Energies

Energy Value Units
SCF Done: -567.943435002 Eh
Zero-point correction 0.144265 Eh
Thermal correction to Energy 0.154644 Eh
Thermal correction to Enthalpy 0.155588 Eh
Thermal correction to Gibbs Free Energy 0.107500 Eh
Sum of electronic and zero-point Energies -567.799170 Eh
Sum of electronic and thermal Energies -567.788791 Eh
Sum of electronic and thermal Enthalpies -567.787847 Eh
Sum of electronic and thermal Free Energies -567.835935 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8608 -3.0750 0.2929 3.6061

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.3373 -64.8809 -62.7966 -2.8450 5.8469 0.0189

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