GENERAL INFO

Title: 000244109
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147182
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H9ClS
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: -1358.06326075 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9619 0.4117 0.0882 2.0065

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.2992 -92.3194 -105.2787 -6.2787 3.6810 3.4924

JOB |

Energies

Energy Value Units
SCF Done: -1358.06327453 Eh
Zero-point correction 0.176524 Eh
Thermal correction to Energy 0.188487 Eh
Thermal correction to Enthalpy 0.189431 Eh
Thermal correction to Gibbs Free Energy 0.137676 Eh
Sum of electronic and zero-point Energies -1357.886751 Eh
Sum of electronic and thermal Energies -1357.874787 Eh
Sum of electronic and thermal Enthalpies -1357.873843 Eh
Sum of electronic and thermal Free Energies -1357.925598 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9151 -0.5962 0.0683 2.0069

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.6895 -92.3624 -103.5699 -6.4323 -3.2627 -4.7758

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