GENERAL INFO

Title: 000263769
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167435
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: -552.565787139 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9687 -6.2542 0.4575 6.3453

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.8746 -74.4874 -74.6774 -15.1515 -0.4920 0.0037

JOB |

Energies

Energy Value Units
SCF Done: -552.565799783 Eh
Zero-point correction 0.225060 Eh
Thermal correction to Energy 0.239830 Eh
Thermal correction to Enthalpy 0.240774 Eh
Thermal correction to Gibbs Free Energy 0.182793 Eh
Sum of electronic and zero-point Energies -552.340740 Eh
Sum of electronic and thermal Energies -552.325970 Eh
Sum of electronic and thermal Enthalpies -552.325026 Eh
Sum of electronic and thermal Free Energies -552.383006 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5381 -6.1538 0.1696 6.3453

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.6547 -72.4556 -74.8245 16.0382 -1.5694 0.7605

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