GENERAL INFO

Title: 000288179
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184397
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H22N4O6
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: -1329.54330296 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.0158 -0.8438 2.0316 12.2155

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.0463 -173.3087 -147.9611 -0.4237 -12.6133 2.7105

JOB |

Energies

Energy Value Units
SCF Done: -1329.54332966 Eh
Zero-point correction 0.383853 Eh
Thermal correction to Energy 0.409105 Eh
Thermal correction to Enthalpy 0.410049 Eh
Thermal correction to Gibbs Free Energy 0.325402 Eh
Sum of electronic and zero-point Energies -1329.159476 Eh
Sum of electronic and thermal Energies -1329.134224 Eh
Sum of electronic and thermal Enthalpies -1329.133280 Eh
Sum of electronic and thermal Free Energies -1329.217928 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.1033 0.3193 -1.6157 12.2149

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.3672 -164.6523 -155.5891 4.8295 -8.7479 -12.7720

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