GENERAL INFO

Title: 000181821
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105916
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: -2428.13135746 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7843 -0.1752 -3.9772 4.8581

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.1061 -137.2478 -137.3666 7.1322 13.6457 4.6553

JOB |

Energies

Energy Value Units
SCF Done: -2428.13137646 Eh
Zero-point correction 0.182952 Eh
Thermal correction to Energy 0.201856 Eh
Thermal correction to Enthalpy 0.202800 Eh
Thermal correction to Gibbs Free Energy 0.134033 Eh
Sum of electronic and zero-point Energies -2427.948424 Eh
Sum of electronic and thermal Energies -2427.929521 Eh
Sum of electronic and thermal Enthalpies -2427.928576 Eh
Sum of electronic and thermal Free Energies -2427.997343 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7634 0.6530 3.9413 4.8576

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.8982 -138.8744 -135.9123 -3.9123 14.6364 -4.6227

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