GENERAL INFO

Title: 000270070
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173931
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H20N4O4
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: -1178.27748069 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4727 -1.4145 0.0036 5.6525

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.4073 -145.9637 -147.6057 -0.4407 -19.0586 -0.4064

JOB |

Energies

Energy Value Units
SCF Done: -1178.27744936 Eh
Zero-point correction 0.353533 Eh
Thermal correction to Energy 0.377757 Eh
Thermal correction to Enthalpy 0.378701 Eh
Thermal correction to Gibbs Free Energy 0.296614 Eh
Sum of electronic and zero-point Energies -1177.923916 Eh
Sum of electronic and thermal Energies -1177.899692 Eh
Sum of electronic and thermal Enthalpies -1177.898748 Eh
Sum of electronic and thermal Free Energies -1177.980836 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4925 1.3184 -0.2223 5.6529

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.8430 -145.9913 -148.5167 2.1314 19.3958 -0.7240

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