GENERAL INFO

Title: 000118581
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93019
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 5 N 5 O 9
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: -1447.16475317 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0010 -0.3062 -0.0002 0.3062

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.2674 -193.1925 -145.5559 0.0023 0.0091 -0.0063

JOB |

Energies

Energy Value Units
SCF Done: -1447.16475317 Eh
Zero-point correction 0.187822 Eh
Thermal correction to Energy 0.209103 Eh
Thermal correction to Enthalpy 0.210048 Eh
Thermal correction to Gibbs Free Energy 0.135653 Eh
Sum of electronic and zero-point Energies -1446.976931 Eh
Sum of electronic and thermal Energies -1446.955650 Eh
Sum of electronic and thermal Enthalpies -1446.954706 Eh
Sum of electronic and thermal Free Energies -1447.029100 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0010 0.3062 0.0002 0.3062

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.2674 -193.2106 -145.5559 -0.0017 -0.0091 -0.0063

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