GENERAL INFO

Title: 000223274
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131936
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H16N4O4
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: -1099.73412467 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7440 8.5399 0.0426 8.7162

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.2836 -144.9274 -138.9782 -1.0544 4.2683 -0.6157

JOB |

Energies

Energy Value Units
SCF Done: -1099.73409820 Eh
Zero-point correction 0.297762 Eh
Thermal correction to Energy 0.319743 Eh
Thermal correction to Enthalpy 0.320687 Eh
Thermal correction to Gibbs Free Energy 0.243066 Eh
Sum of electronic and zero-point Energies -1099.436336 Eh
Sum of electronic and thermal Energies -1099.414355 Eh
Sum of electronic and thermal Enthalpies -1099.413411 Eh
Sum of electronic and thermal Free Energies -1099.491032 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8674 -8.5129 -0.1250 8.7162

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.9893 -145.3888 -139.3719 0.6106 -6.2696 -0.7845

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