GENERAL INFO

Title: 000269322
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163778
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H24N6O5
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: -1555.50056458 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1919 -1.7664 4.4350 4.7777

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.0960 -175.1467 -199.9531 -6.2483 10.4326 4.9081

JOB |

Energies

Energy Value Units
SCF Done: -1555.50056015 Eh
Zero-point correction 0.443377 Eh
Thermal correction to Energy 0.475015 Eh
Thermal correction to Enthalpy 0.475959 Eh
Thermal correction to Gibbs Free Energy 0.373912 Eh
Sum of electronic and zero-point Energies -1555.057184 Eh
Sum of electronic and thermal Energies -1555.025545 Eh
Sum of electronic and thermal Enthalpies -1555.024601 Eh
Sum of electronic and thermal Free Energies -1555.126648 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1208 -1.8823 4.3895 4.7776

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.4668 -175.3982 -199.4513 -6.3142 9.9783 5.4321

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