GENERAL INFO

Title: 000184651
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112540
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: -2887.48980733 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6787 -4.2519 -4.4144 7.1483

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.7028 -154.3866 -155.3746 9.2663 -5.4839 -9.5563

JOB |

Energies

Energy Value Units
SCF Done: -2887.48977854 Eh
Zero-point correction 0.172716 Eh
Thermal correction to Energy 0.193072 Eh
Thermal correction to Enthalpy 0.194016 Eh
Thermal correction to Gibbs Free Energy 0.121493 Eh
Sum of electronic and zero-point Energies -2887.317062 Eh
Sum of electronic and thermal Energies -2887.296707 Eh
Sum of electronic and thermal Enthalpies -2887.295762 Eh
Sum of electronic and thermal Free Energies -2887.368285 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5886 6.1520 0.6075 7.1480

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.2428 -161.9190 -149.2421 -1.3111 10.7894 -2.6371

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