GENERAL INFO

Title: 000263498
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162377
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: -872.073327798 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1742 -8.3641 0.0068 8.3659

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.8027 -104.5859 -115.5304 43.0152 -0.0257 0.0086

JOB |

Energies

Energy Value Units
SCF Done: -872.073345671 Eh
Zero-point correction 0.253815 Eh
Thermal correction to Energy 0.271883 Eh
Thermal correction to Enthalpy 0.272827 Eh
Thermal correction to Gibbs Free Energy 0.205822 Eh
Sum of electronic and zero-point Energies -871.819530 Eh
Sum of electronic and thermal Energies -871.801463 Eh
Sum of electronic and thermal Enthalpies -871.800519 Eh
Sum of electronic and thermal Free Energies -871.867524 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4569 -8.3535 0.0016 8.3659

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.9201 -107.6357 -115.5308 42.0990 -0.0034 0.0049

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