GENERAL INFO

Title: 000247632
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149852
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H18N6O2
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: -1098.07627861 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0183 -0.1913 -1.7625 7.2388

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.1193 -143.2427 -132.7498 0.1787 0.5305 -2.0461

JOB |

Energies

Energy Value Units
SCF Done: -1098.07629893 Eh
Zero-point correction 0.327768 Eh
Thermal correction to Energy 0.350877 Eh
Thermal correction to Enthalpy 0.351821 Eh
Thermal correction to Gibbs Free Energy 0.273289 Eh
Sum of electronic and zero-point Energies -1097.748531 Eh
Sum of electronic and thermal Energies -1097.725422 Eh
Sum of electronic and thermal Enthalpies -1097.724478 Eh
Sum of electronic and thermal Free Energies -1097.803010 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8416 -2.3670 -0.0067 7.2395

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.7993 -133.0436 -143.5802 1.9268 -0.0544 0.1539

Report data Creative Commons License
This HTML file Creative Commons License