GENERAL INFO

Title: 000127813
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66425
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 18 N 4 O 8
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: -1325.21059471 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.2774 -2.8518 1.1961 9.7793

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.1955 -141.0048 -149.8379 -9.7393 -20.6472 -0.7104

JOB |

Energies

Energy Value Units
SCF Done: -1325.21059335 Eh
Zero-point correction 0.323685 Eh
Thermal correction to Energy 0.348447 Eh
Thermal correction to Enthalpy 0.349391 Eh
Thermal correction to Gibbs Free Energy 0.265807 Eh
Sum of electronic and zero-point Energies -1324.886909 Eh
Sum of electronic and thermal Energies -1324.862146 Eh
Sum of electronic and thermal Enthalpies -1324.861202 Eh
Sum of electronic and thermal Free Energies -1324.944787 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.1487 2.5078 -2.3761 9.7792

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.4665 -141.3785 -145.8461 16.1963 11.7061 -2.7251

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