GENERAL INFO

Title: 000268722
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164195
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H18N4O2
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: -836.297132237 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0026 -0.3987 3.2621 3.2864

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.2864 -119.6094 -104.7301 0.1528 -0.0049 2.2019

JOB |

Energies

Energy Value Units
SCF Done: -836.297116577 Eh
Zero-point correction 0.291866 Eh
Thermal correction to Energy 0.309878 Eh
Thermal correction to Enthalpy 0.310823 Eh
Thermal correction to Gibbs Free Energy 0.242377 Eh
Sum of electronic and zero-point Energies -836.005250 Eh
Sum of electronic and thermal Energies -835.987238 Eh
Sum of electronic and thermal Enthalpies -835.986294 Eh
Sum of electronic and thermal Free Energies -836.054739 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0014 -1.9995 -2.6075 3.2859

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.2871 -118.4498 -104.8688 0.0055 -0.0038 5.6308

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