GENERAL INFO

Title: 000243277
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147833
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H17N3O2
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: -781.142434841 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7356 2.9009 0.1556 4.7322

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.2236 -96.7996 -105.2682 10.3159 0.1154 0.3022

JOB |

Energies

Energy Value Units
SCF Done: -781.142428447 Eh
Zero-point correction 0.276339 Eh
Thermal correction to Energy 0.294645 Eh
Thermal correction to Enthalpy 0.295589 Eh
Thermal correction to Gibbs Free Energy 0.227966 Eh
Sum of electronic and zero-point Energies -780.866089 Eh
Sum of electronic and thermal Energies -780.847783 Eh
Sum of electronic and thermal Enthalpies -780.846839 Eh
Sum of electronic and thermal Free Energies -780.914463 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7237 -2.9202 0.0129 4.7322

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.5242 -96.7703 -105.2806 9.8307 0.0567 -0.0228

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