GENERAL INFO

Title: 000183547
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113281
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: -2887.50251795 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3686 1.7583 -5.3966 5.6877

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.3159 -148.1732 -148.6584 1.4194 12.0307 7.0537

JOB |

Energies

Energy Value Units
SCF Done: -2887.50253720 Eh
Zero-point correction 0.173189 Eh
Thermal correction to Energy 0.193437 Eh
Thermal correction to Enthalpy 0.194381 Eh
Thermal correction to Gibbs Free Energy 0.121866 Eh
Sum of electronic and zero-point Energies -2887.329349 Eh
Sum of electronic and thermal Energies -2887.309100 Eh
Sum of electronic and thermal Enthalpies -2887.308156 Eh
Sum of electronic and thermal Free Energies -2887.380671 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2545 2.8742 4.9012 5.6875

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.1312 -150.3763 -145.6504 2.2977 13.2371 -6.0371

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