GENERAL INFO

Title: 000111581
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88421
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 18 N 4 O 6
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: -1327.38559887 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0773 0.3312 -0.5639 2.1778

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.9197 -163.1895 -155.0168 -0.0166 -0.9327 1.2887

JOB |

Energies

Energy Value Units
SCF Done: -1327.38559849 Eh
Zero-point correction 0.337408 Eh
Thermal correction to Energy 0.364538 Eh
Thermal correction to Enthalpy 0.365482 Eh
Thermal correction to Gibbs Free Energy 0.274760 Eh
Sum of electronic and zero-point Energies -1327.048190 Eh
Sum of electronic and thermal Energies -1327.021060 Eh
Sum of electronic and thermal Enthalpies -1327.020116 Eh
Sum of electronic and thermal Free Energies -1327.110839 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0775 0.4143 -0.5037 2.1774

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.9525 -163.3804 -154.8697 -0.1905 -1.2259 0.5834

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