GENERAL INFO

Title: 000277611
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173355
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H17N3O2
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: -743.138292753 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4823 1.6449 -1.9794 6.9745

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.6194 -98.6000 -91.3421 -11.4401 0.3491 1.3031

JOB |

Energies

Energy Value Units
SCF Done: -743.138271887 Eh
Zero-point correction 0.271449 Eh
Thermal correction to Energy 0.288817 Eh
Thermal correction to Enthalpy 0.289761 Eh
Thermal correction to Gibbs Free Energy 0.225958 Eh
Sum of electronic and zero-point Energies -742.866823 Eh
Sum of electronic and thermal Energies -742.849455 Eh
Sum of electronic and thermal Enthalpies -742.848511 Eh
Sum of electronic and thermal Free Energies -742.912314 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5115 -2.3138 0.9428 6.9744

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.7801 -97.8318 -93.7572 9.1540 8.0041 -3.8617

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