GENERAL INFO

Title: 000266219
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166024
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H19N5O
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: -816.518801483 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0789 1.5402 1.4514 2.9666

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.8501 -104.6629 -111.2688 0.3197 0.0222 -5.3393

JOB |

Energies

Energy Value Units
SCF Done: -816.518795928 Eh
Zero-point correction 0.304553 Eh
Thermal correction to Energy 0.323276 Eh
Thermal correction to Enthalpy 0.324220 Eh
Thermal correction to Gibbs Free Energy 0.257492 Eh
Sum of electronic and zero-point Energies -816.214243 Eh
Sum of electronic and thermal Energies -816.195520 Eh
Sum of electronic and thermal Enthalpies -816.194575 Eh
Sum of electronic and thermal Free Energies -816.261304 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8648 -0.7625 -2.1778 2.9668

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.3858 -101.2788 -114.6881 -1.5100 -1.9775 0.4662

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