GENERAL INFO

Title: 000184643
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112531
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 8 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: -2887.50310495 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6128 -0.7056 -2.5064 3.6887

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.3336 -156.3494 -148.7100 9.5902 23.1211 -1.2175

JOB |

Energies

Energy Value Units
SCF Done: -2887.50305893 Eh
Zero-point correction 0.173152 Eh
Thermal correction to Energy 0.193433 Eh
Thermal correction to Enthalpy 0.194377 Eh
Thermal correction to Gibbs Free Energy 0.121672 Eh
Sum of electronic and zero-point Energies -2887.329907 Eh
Sum of electronic and thermal Energies -2887.309626 Eh
Sum of electronic and thermal Enthalpies -2887.308682 Eh
Sum of electronic and thermal Free Energies -2887.381387 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5999 -0.2653 2.6032 3.6887

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.9832 -154.2819 -151.6733 -0.2404 -25.3452 -4.3086

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