GENERAL INFO

Title: 000269665
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163468
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H8Cl2S3
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: -2613.37525795 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0049 1.9762 0.0042 1.9762

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.2777 -160.2749 -135.5273 -0.0387 -7.3559 -0.0058

JOB |

Energies

Energy Value Units
SCF Done: -2613.37525345 Eh
Zero-point correction 0.167215 Eh
Thermal correction to Energy 0.184722 Eh
Thermal correction to Enthalpy 0.185666 Eh
Thermal correction to Gibbs Free Energy 0.118571 Eh
Sum of electronic and zero-point Energies -2613.208038 Eh
Sum of electronic and thermal Energies -2613.190532 Eh
Sum of electronic and thermal Enthalpies -2613.189588 Eh
Sum of electronic and thermal Free Energies -2613.256683 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9762 0.0006 0.0019 1.9762

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.6892 -140.5317 -135.2735 -0.0096 0.0025 7.2691

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