GENERAL INFO

Title: 000156441
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95582
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 16 N 4 O 1
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: -721.953263956 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1826 5.1047 -0.5110 7.2923

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.4525 -101.2842 -97.2993 16.1069 -1.9681 1.9786

JOB |

Energies

Energy Value Units
SCF Done: -721.953254064 Eh
Zero-point correction 0.262021 Eh
Thermal correction to Energy 0.277444 Eh
Thermal correction to Enthalpy 0.278388 Eh
Thermal correction to Gibbs Free Energy 0.216867 Eh
Sum of electronic and zero-point Energies -721.691233 Eh
Sum of electronic and thermal Energies -721.675810 Eh
Sum of electronic and thermal Enthalpies -721.674866 Eh
Sum of electronic and thermal Free Energies -721.736387 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2995 5.0085 -0.0567 7.2919

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.2478 -100.8226 -96.9596 17.4149 -0.1812 1.4483

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