GENERAL INFO

Title: 000252168
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154495
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H14N6
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: -755.054510654 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5711 -1.6025 -0.9468 2.4358

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.9992 -89.5729 -103.4319 6.5031 0.3029 0.3580

JOB |

Energies

Energy Value Units
SCF Done: -755.054512372 Eh
Zero-point correction 0.247185 Eh
Thermal correction to Energy 0.262929 Eh
Thermal correction to Enthalpy 0.263873 Eh
Thermal correction to Gibbs Free Energy 0.203277 Eh
Sum of electronic and zero-point Energies -754.807328 Eh
Sum of electronic and thermal Energies -754.791583 Eh
Sum of electronic and thermal Enthalpies -754.790639 Eh
Sum of electronic and thermal Free Energies -754.851235 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5965 -1.5972 0.9129 2.4358

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.6298 -89.5896 -103.4997 -6.9362 0.6534 -0.1548

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