GENERAL INFO

Title: 000248732
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150370
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C25H19Cl3N2S3
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: -3645.93936486 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8930 1.3406 -1.9914 3.7593

Quadrupole moment

XX YY ZZ XY XZ YZ
-253.3290 -251.2765 -229.1562 -1.8562 4.1467 15.0914

JOB |

Energies

Energy Value Units
SCF Done: -3645.93922663 Eh
Zero-point correction 0.368494 Eh
Thermal correction to Energy 0.400870 Eh
Thermal correction to Enthalpy 0.401814 Eh
Thermal correction to Gibbs Free Energy 0.293167 Eh
Sum of electronic and zero-point Energies -3645.570732 Eh
Sum of electronic and thermal Energies -3645.538357 Eh
Sum of electronic and thermal Enthalpies -3645.537412 Eh
Sum of electronic and thermal Free Energies -3645.646060 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0959 -1.2289 1.7418 3.7588

Quadrupole moment

XX YY ZZ XY XZ YZ
-252.4355 -255.7187 -224.7569 2.9390 -2.2593 10.5419

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