GENERAL INFO

Title: 000205796
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124555
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H19N3O2
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: -782.358292588 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9539 -1.5655 -1.5477 3.6840

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.4014 -96.8822 -99.7338 -11.4073 -14.9604 4.5087

JOB |

Energies

Energy Value Units
SCF Done: -782.358286961 Eh
Zero-point correction 0.299925 Eh
Thermal correction to Energy 0.318461 Eh
Thermal correction to Enthalpy 0.319405 Eh
Thermal correction to Gibbs Free Energy 0.250193 Eh
Sum of electronic and zero-point Energies -782.058362 Eh
Sum of electronic and thermal Energies -782.039826 Eh
Sum of electronic and thermal Enthalpies -782.038882 Eh
Sum of electronic and thermal Free Energies -782.108094 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9423 1.7520 1.3574 3.6837

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.3521 -95.6738 -101.2196 13.9033 13.3932 3.8233

Report data Creative Commons License
This HTML file Creative Commons License