GENERAL INFO

Title: 000258948
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160633
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H14N4O2
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: -872.166916517 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2951 4.7129 1.8331 5.0654

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.1422 -95.0208 -112.6964 -7.9681 -3.1430 7.2349

JOB |

Energies

Energy Value Units
SCF Done: -872.166945954 Eh
Zero-point correction 0.256834 Eh
Thermal correction to Energy 0.274274 Eh
Thermal correction to Enthalpy 0.275218 Eh
Thermal correction to Gibbs Free Energy 0.211125 Eh
Sum of electronic and zero-point Energies -871.910112 Eh
Sum of electronic and thermal Energies -871.892672 Eh
Sum of electronic and thermal Enthalpies -871.891728 Eh
Sum of electronic and thermal Free Energies -871.955821 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2521 5.0589 0.0015 5.0652

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.9272 -92.6936 -115.2630 -8.0464 -0.0012 0.0028

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