GENERAL INFO

Title: 000277985
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177394
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H24N6O7
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: -1629.56141044 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9572 0.3685 -4.4653 6.6819

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.9404 -190.6106 -208.3097 -26.1125 21.5217 22.4917

JOB |

Energies

Energy Value Units
SCF Done: -1629.56135493 Eh
Zero-point correction 0.436633 Eh
Thermal correction to Energy 0.469888 Eh
Thermal correction to Enthalpy 0.470833 Eh
Thermal correction to Gibbs Free Energy 0.364635 Eh
Sum of electronic and zero-point Energies -1629.124722 Eh
Sum of electronic and thermal Energies -1629.091467 Eh
Sum of electronic and thermal Enthalpies -1629.090522 Eh
Sum of electronic and thermal Free Energies -1629.196720 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0378 2.8827 4.4765 6.6823

Quadrupole moment

XX YY ZZ XY XZ YZ
-210.8914 -210.8866 -170.8715 29.6401 6.4162 -15.5600

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