GENERAL INFO

Title: 000243298
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147810
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H15N3O
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: -552.624716303 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4034 6.9583 0.5863 7.3850

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.8260 -80.8181 -73.2404 8.8895 4.0669 -1.8166

JOB |

Energies

Energy Value Units
SCF Done: -552.624780236 Eh
Zero-point correction 0.230443 Eh
Thermal correction to Energy 0.243354 Eh
Thermal correction to Enthalpy 0.244298 Eh
Thermal correction to Gibbs Free Energy 0.190316 Eh
Sum of electronic and zero-point Energies -552.394338 Eh
Sum of electronic and thermal Energies -552.381427 Eh
Sum of electronic and thermal Enthalpies -552.380483 Eh
Sum of electronic and thermal Free Energies -552.434464 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4273 -6.9742 -0.0609 7.3848

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.4349 -81.7515 -72.8957 9.6174 -3.4168 0.9273

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