GENERAL INFO

Title: 000281152
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176083
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H16N4O4
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: -1137.74429265 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1438 2.1795 -3.2856 5.7198

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.7240 -124.2089 -141.1587 10.7687 9.9023 -4.4551

JOB |

Energies

Energy Value Units
SCF Done: -1137.74422724 Eh
Zero-point correction 0.302781 Eh
Thermal correction to Energy 0.325347 Eh
Thermal correction to Enthalpy 0.326291 Eh
Thermal correction to Gibbs Free Energy 0.247124 Eh
Sum of electronic and zero-point Energies -1137.441446 Eh
Sum of electronic and thermal Energies -1137.418881 Eh
Sum of electronic and thermal Enthalpies -1137.417936 Eh
Sum of electronic and thermal Free Energies -1137.497103 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8484 1.9921 3.7325 5.7193

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.9566 -129.1846 -139.0302 -12.1058 7.3726 7.4856

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