GENERAL INFO

Title: 000193171
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116170
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 13 N 3 O 1
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: -551.409297334 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1929 5.1520 3.2950 6.8989

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.0786 -74.3632 -75.3755 10.9707 3.9724 -3.2373

JOB |

Energies

Energy Value Units
SCF Done: -551.409316586 Eh
Zero-point correction 0.205475 Eh
Thermal correction to Energy 0.218548 Eh
Thermal correction to Enthalpy 0.219492 Eh
Thermal correction to Gibbs Free Energy 0.166036 Eh
Sum of electronic and zero-point Energies -551.203841 Eh
Sum of electronic and thermal Energies -551.190769 Eh
Sum of electronic and thermal Enthalpies -551.189824 Eh
Sum of electronic and thermal Free Energies -551.243281 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3389 6.0256 0.3605 6.8983

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.6499 -76.7496 -72.6127 12.3403 -0.5264 -0.0302

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