GENERAL INFO

Title: 000242428
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146043
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H16N4O
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: -798.198461449 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.3930 -1.5506 1.9792 9.7237

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.3386 -85.4543 -107.8921 -2.0022 -3.4823 0.7889

JOB |

Energies

Energy Value Units
SCF Done: -798.198447515 Eh
Zero-point correction 0.273945 Eh
Thermal correction to Energy 0.291923 Eh
Thermal correction to Enthalpy 0.292867 Eh
Thermal correction to Gibbs Free Energy 0.226696 Eh
Sum of electronic and zero-point Energies -797.924503 Eh
Sum of electronic and thermal Energies -797.906524 Eh
Sum of electronic and thermal Enthalpies -797.905580 Eh
Sum of electronic and thermal Free Energies -797.971751 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.4071 1.2767 -2.1029 9.7234

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.7658 -85.5377 -108.0630 3.4379 3.8456 0.1450

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