GENERAL INFO

Title: 000288105
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184420
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: -1178.04186839 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2799 -8.9971 1.9000 10.1428

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.6374 -151.6132 -152.4680 14.5052 13.4063 2.1820

JOB |

Energies

Energy Value Units
SCF Done: -1178.04190856 Eh
Zero-point correction 0.351263 Eh
Thermal correction to Energy 0.376180 Eh
Thermal correction to Enthalpy 0.377125 Eh
Thermal correction to Gibbs Free Energy 0.293577 Eh
Sum of electronic and zero-point Energies -1177.690646 Eh
Sum of electronic and thermal Energies -1177.665728 Eh
Sum of electronic and thermal Enthalpies -1177.664784 Eh
Sum of electronic and thermal Free Energies -1177.748331 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5523 7.9923 -4.2751 10.1428

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.0519 -151.5537 -154.6711 -18.5497 -5.6746 1.5056

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