GENERAL INFO

Title: 000093225
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59432
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: -551.418365997 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1720 -8.2175 -0.3838 9.2239

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.7780 -77.3015 -73.2398 5.3216 0.5914 -0.7016

JOB |

Energies

Energy Value Units
SCF Done: -551.418366679 Eh
Zero-point correction 0.204867 Eh
Thermal correction to Energy 0.218538 Eh
Thermal correction to Enthalpy 0.219482 Eh
Thermal correction to Gibbs Free Energy 0.163597 Eh
Sum of electronic and zero-point Energies -551.213500 Eh
Sum of electronic and thermal Energies -551.199828 Eh
Sum of electronic and thermal Enthalpies -551.198884 Eh
Sum of electronic and thermal Free Energies -551.254770 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0118 8.3058 -0.0065 9.2239

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.9821 -78.9352 -73.1836 5.7303 -0.0044 -0.0616

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