GENERAL INFO

Title: 000241931
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146766
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H14N6O
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: -830.266677154 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8506 -4.0177 0.6945 4.4776

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.8983 -82.5190 -109.9318 -1.6753 -0.8033 -5.3708

JOB |

Energies

Energy Value Units
SCF Done: -830.266740768 Eh
Zero-point correction 0.252524 Eh
Thermal correction to Energy 0.269599 Eh
Thermal correction to Enthalpy 0.270543 Eh
Thermal correction to Gibbs Free Energy 0.208234 Eh
Sum of electronic and zero-point Energies -830.014217 Eh
Sum of electronic and thermal Energies -829.997142 Eh
Sum of electronic and thermal Enthalpies -829.996198 Eh
Sum of electronic and thermal Free Energies -830.058507 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8983 -4.0556 0.0094 4.4779

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.7492 -81.4982 -110.9854 -1.5535 0.0971 -0.0149

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