GENERAL INFO

Title: 000291500
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181860
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H18Cl2N2O6S3
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: -3597.71680963 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1142 1.8137 -8.6179 9.3411

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.7928 -260.6749 -253.3728 35.2224 15.9780 -15.4223

JOB |

Energies

Energy Value Units
SCF Done: -3597.71669571 Eh
Zero-point correction 0.367602 Eh
Thermal correction to Energy 0.404634 Eh
Thermal correction to Enthalpy 0.405578 Eh
Thermal correction to Gibbs Free Energy 0.291037 Eh
Sum of electronic and zero-point Energies -3597.349094 Eh
Sum of electronic and thermal Energies -3597.312062 Eh
Sum of electronic and thermal Enthalpies -3597.311118 Eh
Sum of electronic and thermal Free Energies -3597.425659 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1278 1.0419 8.7404 9.3414

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.6267 -268.6088 -251.1843 -29.6603 9.9086 17.0919

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