GENERAL INFO

Title: 000266573
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165801
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H18N4O7
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: -1326.32724719 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.2427 -4.1196 -5.9730 11.7505

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.7332 -157.8325 -153.1905 -29.6691 -28.1783 -14.4239

JOB |

Energies

Energy Value Units
SCF Done: -1326.32732632 Eh
Zero-point correction 0.330874 Eh
Thermal correction to Energy 0.355531 Eh
Thermal correction to Enthalpy 0.356476 Eh
Thermal correction to Gibbs Free Energy 0.273487 Eh
Sum of electronic and zero-point Energies -1325.996452 Eh
Sum of electronic and thermal Energies -1325.971795 Eh
Sum of electronic and thermal Enthalpies -1325.970851 Eh
Sum of electronic and thermal Free Energies -1326.053840 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.0917 5.5132 -2.4153 11.7504

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.2909 -164.7760 -139.5194 -39.4186 6.2754 1.8029

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