GENERAL INFO

Title: 000257870
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161508
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H14N4O
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: -797.011387320 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4900 -3.8889 3.1315 5.0170

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.9403 -97.8026 -100.2216 2.2162 8.7790 -4.7641

JOB |

Energies

Energy Value Units
SCF Done: -797.011415730 Eh
Zero-point correction 0.252869 Eh
Thermal correction to Energy 0.270391 Eh
Thermal correction to Enthalpy 0.271336 Eh
Thermal correction to Gibbs Free Energy 0.208584 Eh
Sum of electronic and zero-point Energies -796.758547 Eh
Sum of electronic and thermal Energies -796.741024 Eh
Sum of electronic and thermal Enthalpies -796.740080 Eh
Sum of electronic and thermal Free Energies -796.802831 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0050 5.0161 0.0748 5.0166

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.6317 -94.5102 -104.8477 -0.1213 -4.8349 -0.0828

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