GENERAL INFO

Title: 000281828
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192425
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H22N4O6
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: -1367.81738909 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3496 -1.4326 0.9801 5.6241

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.0055 -157.9550 -156.7921 -23.6125 10.9278 17.6125

JOB |

Energies

Energy Value Units
SCF Done: -1367.81741186 Eh
Zero-point correction 0.389833 Eh
Thermal correction to Energy 0.418901 Eh
Thermal correction to Enthalpy 0.419845 Eh
Thermal correction to Gibbs Free Energy 0.327753 Eh
Sum of electronic and zero-point Energies -1367.427579 Eh
Sum of electronic and thermal Energies -1367.398511 Eh
Sum of electronic and thermal Enthalpies -1367.397567 Eh
Sum of electronic and thermal Free Energies -1367.489658 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4190 3.3699 0.8647 5.6242

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.4382 -174.9092 -156.3777 -16.8060 -3.8386 -20.2136

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