GENERAL INFO

Title: 000241843
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146883
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: -552.607173555 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5614 -0.2570 -0.5349 0.8169

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.6262 -81.5213 -72.3405 20.4220 2.2847 -7.6923

JOB |

Energies

Energy Value Units
SCF Done: -552.607191599 Eh
Zero-point correction 0.227811 Eh
Thermal correction to Energy 0.242262 Eh
Thermal correction to Enthalpy 0.243206 Eh
Thermal correction to Gibbs Free Energy 0.184612 Eh
Sum of electronic and zero-point Energies -552.379380 Eh
Sum of electronic and thermal Energies -552.364930 Eh
Sum of electronic and thermal Enthalpies -552.363985 Eh
Sum of electronic and thermal Free Energies -552.422580 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5867 -0.2194 -0.5246 0.8171

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.3996 -86.5524 -71.6812 20.8246 0.5194 -7.3150

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