GENERAL INFO

Title: 000190695
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114180
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: -2887.50487729 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5582 -3.2886 4.0658 5.2590

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.5479 -150.8453 -152.6036 -7.5198 7.6448 11.2974

JOB |

Energies

Energy Value Units
SCF Done: -2887.50488948 Eh
Zero-point correction 0.172859 Eh
Thermal correction to Energy 0.193241 Eh
Thermal correction to Enthalpy 0.194185 Eh
Thermal correction to Gibbs Free Energy 0.121253 Eh
Sum of electronic and zero-point Energies -2887.332030 Eh
Sum of electronic and thermal Energies -2887.311649 Eh
Sum of electronic and thermal Enthalpies -2887.310704 Eh
Sum of electronic and thermal Free Energies -2887.383637 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7295 -1.8911 -4.8528 5.2591

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.2810 -144.4566 -158.1531 5.8118 9.6031 -8.3843

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