GENERAL INFO

Title: 000117030
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89777
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 12 Cl 3 N 5 O 9 S 3
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: -4291.33361800 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9931 -5.2116 0.2648 7.9466

Quadrupole moment

XX YY ZZ XY XZ YZ
-310.9075 -284.9752 -283.9906 0.4726 -45.7700 6.1939

JOB |

Energies

Energy Value Units
SCF Done: -4291.33363566 Eh
Zero-point correction 0.304329 Eh
Thermal correction to Energy 0.344758 Eh
Thermal correction to Enthalpy 0.345702 Eh
Thermal correction to Gibbs Free Energy 0.223972 Eh
Sum of electronic and zero-point Energies -4291.029307 Eh
Sum of electronic and thermal Energies -4290.988878 Eh
Sum of electronic and thermal Enthalpies -4290.987934 Eh
Sum of electronic and thermal Free Energies -4291.109664 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8064 -3.9954 3.6694 7.9462

Quadrupole moment

XX YY ZZ XY XZ YZ
-314.2435 -286.7378 -278.7974 -33.0916 -32.2830 -0.1334

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