GENERAL INFO

Title: 000248729
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150386
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C25H16Cl6N2S3
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: -5024.07143348 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1947 3.5493 0.8260 3.8350

Quadrupole moment

XX YY ZZ XY XZ YZ
-271.6955 -287.5906 -276.5208 -1.6535 -10.7310 7.9366

JOB |

Energies

Energy Value Units
SCF Done: -5024.07136055 Eh
Zero-point correction 0.339532 Eh
Thermal correction to Energy 0.375597 Eh
Thermal correction to Enthalpy 0.376541 Eh
Thermal correction to Gibbs Free Energy 0.259524 Eh
Sum of electronic and zero-point Energies -5023.731829 Eh
Sum of electronic and thermal Energies -5023.695764 Eh
Sum of electronic and thermal Enthalpies -5023.694819 Eh
Sum of electronic and thermal Free Energies -5023.811837 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2957 3.7742 0.6220 3.8366

Quadrupole moment

XX YY ZZ XY XZ YZ
-275.6447 -284.1792 -275.2224 -4.4105 -8.8241 11.8921

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