GENERAL INFO

Title: 000266945
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165506
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H22N6O5
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: -1516.26167168 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7931 0.3448 -1.7121 5.1014

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.6860 -179.2845 -184.7127 32.7420 23.5386 1.9737

JOB |

Energies

Energy Value Units
SCF Done: -1516.26165187 Eh
Zero-point correction 0.415580 Eh
Thermal correction to Energy 0.445915 Eh
Thermal correction to Enthalpy 0.446859 Eh
Thermal correction to Gibbs Free Energy 0.347675 Eh
Sum of electronic and zero-point Energies -1515.846072 Eh
Sum of electronic and thermal Energies -1515.815737 Eh
Sum of electronic and thermal Enthalpies -1515.814793 Eh
Sum of electronic and thermal Free Energies -1515.913977 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7699 -0.1615 -1.8020 5.1015

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.2835 -180.1775 -185.8183 33.7770 -21.1698 -0.8182

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