GENERAL INFO

Title: 000231937
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139570
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H15N3O2
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: -589.769095977 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0716 -0.5124 1.2014 3.3377

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.1781 -77.0861 -81.7739 -0.0323 2.3751 3.4093

JOB |

Energies

Energy Value Units
SCF Done: -589.769123377 Eh
Zero-point correction 0.227484 Eh
Thermal correction to Energy 0.241507 Eh
Thermal correction to Enthalpy 0.242451 Eh
Thermal correction to Gibbs Free Energy 0.187323 Eh
Sum of electronic and zero-point Energies -589.541639 Eh
Sum of electronic and thermal Energies -589.527616 Eh
Sum of electronic and thermal Enthalpies -589.526672 Eh
Sum of electronic and thermal Free Energies -589.581800 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2916 -0.4819 0.2732 3.3379

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.8693 -82.4712 -74.9997 -8.1852 -3.2624 0.2976

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