GENERAL INFO

Title: 000297874
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188842
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H16N4O3
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: -986.558681979 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8137 -0.1944 2.9927 4.8517

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.0727 -126.5622 -115.9049 0.3263 -8.7585 10.6109

JOB |

Energies

Energy Value Units
SCF Done: -986.558693379 Eh
Zero-point correction 0.290957 Eh
Thermal correction to Energy 0.310324 Eh
Thermal correction to Enthalpy 0.311269 Eh
Thermal correction to Gibbs Free Energy 0.238714 Eh
Sum of electronic and zero-point Energies -986.267736 Eh
Sum of electronic and thermal Energies -986.248369 Eh
Sum of electronic and thermal Enthalpies -986.247425 Eh
Sum of electronic and thermal Free Energies -986.319980 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7446 -1.4407 -2.7274 4.8514

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.4811 -131.3103 -111.1473 -3.1006 -5.2722 -8.9013

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