GENERAL INFO

Title: 000168629
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103071
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 11 N 5 O 5
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: -998.171035266 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2779 -1.0889 -0.1032 1.6821

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.1687 -122.4191 -112.3923 -6.9746 2.3242 -0.3000

JOB |

Energies

Energy Value Units
SCF Done: -998.170988838 Eh
Zero-point correction 0.216742 Eh
Thermal correction to Energy 0.234342 Eh
Thermal correction to Enthalpy 0.235286 Eh
Thermal correction to Gibbs Free Energy 0.169122 Eh
Sum of electronic and zero-point Energies -997.954247 Eh
Sum of electronic and thermal Energies -997.936647 Eh
Sum of electronic and thermal Enthalpies -997.935703 Eh
Sum of electronic and thermal Free Energies -998.001867 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4587 -0.8269 0.1291 1.6817

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.1915 -120.4126 -112.5577 3.8604 2.2621 1.1546

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