GENERAL INFO

Title: 000254672
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157247
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H22N8O4
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: -1436.19202446 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
17.6154 6.3815 -3.5760 19.0738

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.8632 -182.7119 -189.5810 0.2326 44.0922 0.9479

JOB |

Energies

Energy Value Units
SCF Done: -1436.19201713 Eh
Zero-point correction 0.404136 Eh
Thermal correction to Energy 0.431433 Eh
Thermal correction to Enthalpy 0.432378 Eh
Thermal correction to Gibbs Free Energy 0.345634 Eh
Sum of electronic and zero-point Energies -1435.787881 Eh
Sum of electronic and thermal Energies -1435.760584 Eh
Sum of electronic and thermal Enthalpies -1435.759640 Eh
Sum of electronic and thermal Free Energies -1435.846383 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
18.3867 4.7472 1.7780 19.0727

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.8867 -181.9616 -188.4922 -37.7887 23.7378 2.6456

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