GENERAL INFO

Title: 000267607
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165134
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H24N8O5
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: -1626.80413070 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3497 -6.0316 -1.8938 6.4644

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.1641 -188.3981 -200.3481 0.3117 15.4644 5.7063

JOB |

Energies

Energy Value Units
SCF Done: -1626.80407904 Eh
Zero-point correction 0.448245 Eh
Thermal correction to Energy 0.479483 Eh
Thermal correction to Enthalpy 0.480427 Eh
Thermal correction to Gibbs Free Energy 0.382093 Eh
Sum of electronic and zero-point Energies -1626.355834 Eh
Sum of electronic and thermal Energies -1626.324596 Eh
Sum of electronic and thermal Enthalpies -1626.323652 Eh
Sum of electronic and thermal Free Energies -1626.421986 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5581 6.2711 0.2141 6.4653

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.2611 -185.6759 -199.2089 -4.9711 -21.9396 2.3816

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