GENERAL INFO

Title: 000224210
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131124
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H14Cl2S2
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: -2295.10711394 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6769 -0.0819 4.0209 4.3574

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.6706 -142.4619 -135.3454 10.7199 1.2347 1.3628

JOB |

Energies

Energy Value Units
SCF Done: -2295.10706190 Eh
Zero-point correction 0.244004 Eh
Thermal correction to Energy 0.263621 Eh
Thermal correction to Enthalpy 0.264565 Eh
Thermal correction to Gibbs Free Energy 0.186927 Eh
Sum of electronic and zero-point Energies -2294.863058 Eh
Sum of electronic and thermal Energies -2294.843441 Eh
Sum of electronic and thermal Enthalpies -2294.842497 Eh
Sum of electronic and thermal Free Energies -2294.920135 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5690 2.9745 2.7707 4.3573

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.0616 -138.8244 -137.0939 6.3075 -7.9098 3.6242

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