GENERAL INFO

Title: 000273292
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170708
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H19Cl2N7O6
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: -2526.15730677 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9812 -3.9565 2.8911 4.9975

Quadrupole moment

XX YY ZZ XY XZ YZ
-248.5792 -167.0631 -229.4246 3.0155 -65.4963 -5.5375

JOB |

Energies

Energy Value Units
SCF Done: -2526.15732877 Eh
Zero-point correction 0.387622 Eh
Thermal correction to Energy 0.420533 Eh
Thermal correction to Enthalpy 0.421478 Eh
Thermal correction to Gibbs Free Energy 0.316054 Eh
Sum of electronic and zero-point Energies -2525.769707 Eh
Sum of electronic and thermal Energies -2525.736795 Eh
Sum of electronic and thermal Enthalpies -2525.735851 Eh
Sum of electronic and thermal Free Energies -2525.841275 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8782 -2.8882 -3.9830 4.9977

Quadrupole moment

XX YY ZZ XY XZ YZ
-240.5717 -176.2629 -226.7331 17.7777 -63.7056 26.2792

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