GENERAL INFO

Title: 000258345
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161082
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: -552.601618714 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3844 -6.0636 0.9620 6.2936

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.5826 -75.1959 -73.7639 16.6008 -2.1564 -0.3695

JOB |

Energies

Energy Value Units
SCF Done: -552.601602317 Eh
Zero-point correction 0.229333 Eh
Thermal correction to Energy 0.242228 Eh
Thermal correction to Enthalpy 0.243172 Eh
Thermal correction to Gibbs Free Energy 0.189429 Eh
Sum of electronic and zero-point Energies -552.372270 Eh
Sum of electronic and thermal Energies -552.359374 Eh
Sum of electronic and thermal Enthalpies -552.358430 Eh
Sum of electronic and thermal Free Energies -552.412173 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5323 6.0711 0.6335 6.2935

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.4884 -74.6536 -73.8561 17.1601 0.9843 0.1163

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