GENERAL INFO

Title: 000266931
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165518
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H16N4O9
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: -1475.33868013 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.8990 3.8655 -0.2791 9.7063

Quadrupole moment

XX YY ZZ XY XZ YZ
-206.4996 -172.8116 -154.2009 -4.7999 -11.0120 -1.2792

JOB |

Energies

Energy Value Units
SCF Done: -1475.33869642 Eh
Zero-point correction 0.312255 Eh
Thermal correction to Energy 0.340207 Eh
Thermal correction to Enthalpy 0.341151 Eh
Thermal correction to Gibbs Free Energy 0.247830 Eh
Sum of electronic and zero-point Energies -1475.026442 Eh
Sum of electronic and thermal Energies -1474.998489 Eh
Sum of electronic and thermal Enthalpies -1474.997545 Eh
Sum of electronic and thermal Free Energies -1475.090866 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.0528 1.9163 2.9306 9.7064

Quadrupole moment

XX YY ZZ XY XZ YZ
-209.3779 -152.2392 -171.7540 2.8614 -1.7633 -1.7362

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