GENERAL INFO

Title: 000296513
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189698
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H19N3O3
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: -857.531051852 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9445 0.1102 -0.3056 0.9988

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.8469 -101.4452 -118.8825 -0.5153 6.1542 1.1636

JOB |

Energies

Energy Value Units
SCF Done: -857.531043584 Eh
Zero-point correction 0.304269 Eh
Thermal correction to Energy 0.323657 Eh
Thermal correction to Enthalpy 0.324601 Eh
Thermal correction to Gibbs Free Energy 0.254549 Eh
Sum of electronic and zero-point Energies -857.226775 Eh
Sum of electronic and thermal Energies -857.207386 Eh
Sum of electronic and thermal Enthalpies -857.206442 Eh
Sum of electronic and thermal Free Energies -857.276495 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9404 -0.3054 0.1404 0.9987

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.5458 -118.7751 -101.2457 -6.7904 -1.6357 -0.6849

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