GENERAL INFO

Title: 000279847
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175093
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H6N2O5
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: -831.019408914 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4814 -6.2676 0.0101 7.1696

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.0679 -96.8081 -89.0139 -2.9311 -0.0209 0.0165

JOB |

Energies

Energy Value Units
SCF Done: -831.019408574 Eh
Zero-point correction 0.144317 Eh
Thermal correction to Energy 0.157717 Eh
Thermal correction to Enthalpy 0.158661 Eh
Thermal correction to Gibbs Free Energy 0.102823 Eh
Sum of electronic and zero-point Energies -830.875091 Eh
Sum of electronic and thermal Energies -830.861692 Eh
Sum of electronic and thermal Enthalpies -830.860748 Eh
Sum of electronic and thermal Free Energies -830.916585 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5973 -6.2018 0.0101 7.1696

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.1698 -96.6050 -89.0138 -2.9899 -0.0209 0.0149

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