GENERAL INFO

Title: 000216493
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126479
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H16N4O2
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: -873.307048876 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5828 -1.0173 -1.0001 2.1308

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.6875 -99.7384 -103.8744 1.4421 5.5765 -0.4384

JOB |

Energies

Energy Value Units
SCF Done: -873.306935823 Eh
Zero-point correction 0.278348 Eh
Thermal correction to Energy 0.296956 Eh
Thermal correction to Enthalpy 0.297900 Eh
Thermal correction to Gibbs Free Energy 0.230998 Eh
Sum of electronic and zero-point Energies -873.028588 Eh
Sum of electronic and thermal Energies -873.009980 Eh
Sum of electronic and thermal Enthalpies -873.009036 Eh
Sum of electronic and thermal Free Energies -873.075938 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7488 0.7222 0.9803 2.1309

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.2660 -99.5433 -103.5572 0.7465 -5.3854 0.6293

Report data Creative Commons License
This HTML file Creative Commons License