GENERAL INFO

Title: 000189443
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113892
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 7 Cl 5 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: -3346.87763269 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1236 -0.3484 4.3408 5.3592

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.6309 -167.6900 -163.8165 2.0869 9.6916 -11.6776

JOB |

Energies

Energy Value Units
SCF Done: -3346.87764106 Eh
Zero-point correction 0.163383 Eh
Thermal correction to Energy 0.185058 Eh
Thermal correction to Enthalpy 0.186002 Eh
Thermal correction to Gibbs Free Energy 0.109784 Eh
Sum of electronic and zero-point Energies -3346.714258 Eh
Sum of electronic and thermal Energies -3346.692583 Eh
Sum of electronic and thermal Enthalpies -3346.691639 Eh
Sum of electronic and thermal Free Energies -3346.767857 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8935 -0.3463 4.4980 5.3595

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.5415 -167.6148 -164.8291 1.7735 9.8745 -12.2449

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