GENERAL INFO

Title: 000273857
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170281
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H16N4O
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: -721.997833465 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0442 -4.0976 0.6020 4.2712

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.5981 -97.6501 -96.4762 -22.4688 3.6374 1.6399

JOB |

Energies

Energy Value Units
SCF Done: -721.997843667 Eh
Zero-point correction 0.259685 Eh
Thermal correction to Energy 0.276325 Eh
Thermal correction to Enthalpy 0.277269 Eh
Thermal correction to Gibbs Free Energy 0.214352 Eh
Sum of electronic and zero-point Energies -721.738159 Eh
Sum of electronic and thermal Energies -721.721519 Eh
Sum of electronic and thermal Enthalpies -721.720574 Eh
Sum of electronic and thermal Free Energies -721.783492 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0452 -4.1288 -0.3220 4.2712

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.6636 -96.6698 -96.2099 22.6277 1.9773 -1.1844

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