GENERAL INFO

Title: 000227257
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143359
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H16N4O2
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: -949.300463922 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0055 -0.4294 0.0103 0.4296

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.3827 -112.3641 -117.8299 0.1193 25.7885 -0.0347

JOB |

Energies

Energy Value Units
SCF Done: -949.300471360 Eh
Zero-point correction 0.286431 Eh
Thermal correction to Energy 0.306182 Eh
Thermal correction to Enthalpy 0.307126 Eh
Thermal correction to Gibbs Free Energy 0.233942 Eh
Sum of electronic and zero-point Energies -949.014041 Eh
Sum of electronic and thermal Energies -948.994289 Eh
Sum of electronic and thermal Enthalpies -948.993345 Eh
Sum of electronic and thermal Free Energies -949.066529 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0057 -0.4295 0.0106 0.4297

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.2888 -112.3863 -116.9234 0.0809 24.5005 -0.0184

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