GENERAL INFO

Title: 000107946
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84687
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 10 Cl 4 O 2 S 1
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: -2964.78988979 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2390 3.1302 4.6910 5.6445

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.8309 -170.0020 -171.9733 11.7154 8.2210 -0.9887

JOB |

Energies

Energy Value Units
SCF Done: -2964.78986106 Eh
Zero-point correction 0.206355 Eh
Thermal correction to Energy 0.228789 Eh
Thermal correction to Enthalpy 0.229734 Eh
Thermal correction to Gibbs Free Energy 0.151581 Eh
Sum of electronic and zero-point Energies -2964.583506 Eh
Sum of electronic and thermal Energies -2964.561072 Eh
Sum of electronic and thermal Enthalpies -2964.560127 Eh
Sum of electronic and thermal Free Energies -2964.638280 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7390 0.1377 -5.5941 5.6444

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.5250 -170.3566 -168.8012 -5.0119 13.4859 0.8320

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