GENERAL INFO

Title: 000261228
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169334
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H18N4O
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: -761.280302639 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3756 -0.9115 3.1154 6.2796

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.6819 -99.7153 -100.6038 10.8977 -21.3602 -5.7863

JOB |

Energies

Energy Value Units
SCF Done: -761.280270606 Eh
Zero-point correction 0.288445 Eh
Thermal correction to Energy 0.305882 Eh
Thermal correction to Enthalpy 0.306826 Eh
Thermal correction to Gibbs Free Energy 0.242050 Eh
Sum of electronic and zero-point Energies -760.991826 Eh
Sum of electronic and thermal Energies -760.974389 Eh
Sum of electronic and thermal Enthalpies -760.973445 Eh
Sum of electronic and thermal Free Energies -761.038221 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4223 -2.7790 -1.5221 6.2802

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.8873 -94.3026 -105.0562 -23.0834 -7.8486 0.9326

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