GENERAL INFO

Title: 000181913
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105858
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: -551.339025744 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1621 -3.6393 -0.8766 8.0813

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.5116 -69.8928 -71.6599 7.3162 7.9187 -0.2898

JOB |

Energies

Energy Value Units
SCF Done: -551.339014311 Eh
Zero-point correction 0.206757 Eh
Thermal correction to Energy 0.218887 Eh
Thermal correction to Enthalpy 0.219831 Eh
Thermal correction to Gibbs Free Energy 0.168167 Eh
Sum of electronic and zero-point Energies -551.132258 Eh
Sum of electronic and thermal Energies -551.120127 Eh
Sum of electronic and thermal Enthalpies -551.119183 Eh
Sum of electronic and thermal Free Energies -551.170847 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1307 -3.6862 0.9338 8.0813

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.0436 -70.1153 -71.7608 -8.3450 8.1412 0.3379

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