GENERAL INFO

Title: 000172603
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107836
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 17 Cl 2 N 7 O 8 S 2
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: -3622.88414402 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8546 -2.9524 1.6279 7.6389

Quadrupole moment

XX YY ZZ XY XZ YZ
-376.0948 -302.0864 -267.0123 -26.6372 7.0109 16.2839

JOB |

Energies

Energy Value Units
SCF Done: -3622.88415929 Eh
Zero-point correction 0.386777 Eh
Thermal correction to Energy 0.428793 Eh
Thermal correction to Enthalpy 0.429737 Eh
Thermal correction to Gibbs Free Energy 0.303643 Eh
Sum of electronic and zero-point Energies -3622.497382 Eh
Sum of electronic and thermal Energies -3622.455366 Eh
Sum of electronic and thermal Enthalpies -3622.454422 Eh
Sum of electronic and thermal Free Energies -3622.580516 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5516 3.1859 -2.2993 7.6394

Quadrupole moment

XX YY ZZ XY XZ YZ
-383.1090 -285.8248 -275.3249 -18.5014 14.2654 19.3453

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