GENERAL INFO

Title: 000227352
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143278
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: -831.056671285 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7510 1.5950 0.0000 5.0116

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.8154 -97.8530 -89.0047 -6.7962 -0.0002 -0.0014

JOB |

Energies

Energy Value Units
SCF Done: -831.056671781 Eh
Zero-point correction 0.144022 Eh
Thermal correction to Energy 0.157708 Eh
Thermal correction to Enthalpy 0.158652 Eh
Thermal correction to Gibbs Free Energy 0.101785 Eh
Sum of electronic and zero-point Energies -830.912649 Eh
Sum of electronic and thermal Energies -830.898964 Eh
Sum of electronic and thermal Enthalpies -830.898020 Eh
Sum of electronic and thermal Free Energies -830.954887 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7568 -1.5777 0.0001 5.0116

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.3199 -97.9217 -89.0047 6.6640 0.0008 -0.0012

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