GENERAL INFO

Title: 000286104
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178814
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H24N8O5
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: -1664.82790430 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2550 4.6732 3.6401 6.7590

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.0647 -188.1854 -217.6459 -15.8976 27.2014 -0.2834

JOB |

Energies

Energy Value Units
SCF Done: -1664.82790596 Eh
Zero-point correction 0.452058 Eh
Thermal correction to Energy 0.485495 Eh
Thermal correction to Enthalpy 0.486439 Eh
Thermal correction to Gibbs Free Energy 0.378786 Eh
Sum of electronic and zero-point Energies -1664.375848 Eh
Sum of electronic and thermal Energies -1664.342411 Eh
Sum of electronic and thermal Enthalpies -1664.341467 Eh
Sum of electronic and thermal Free Energies -1664.449120 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6163 5.5153 1.4781 6.7588

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.4152 -193.4282 -210.2763 -2.7735 34.3460 -8.9205

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