GENERAL INFO

Title: 000128333
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66149
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 9 Cl 3 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: -2428.13177253 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1887 3.1228 3.4472 5.1405

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.8412 -143.8120 -134.9975 -12.0251 -17.8309 -1.6044

JOB |

Energies

Energy Value Units
SCF Done: -2428.13174246 Eh
Zero-point correction 0.183061 Eh
Thermal correction to Energy 0.201940 Eh
Thermal correction to Enthalpy 0.202884 Eh
Thermal correction to Gibbs Free Energy 0.134168 Eh
Sum of electronic and zero-point Energies -2427.948681 Eh
Sum of electronic and thermal Energies -2427.929802 Eh
Sum of electronic and thermal Enthalpies -2427.928858 Eh
Sum of electronic and thermal Free Energies -2427.997574 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1783 -1.9797 4.2145 5.1406

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.4240 -141.9290 -136.8900 -6.0113 20.3560 3.5933

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