GENERAL INFO

Title: 000159025
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96702
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 8 Cl 5 O 2 P 1 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: -3688.78352538 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7796 0.9135 0.9463 4.0020

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.4768 -166.4944 -176.8881 3.4006 -7.0366 -5.3529

JOB |

Energies

Energy Value Units
SCF Done: -3688.78344889 Eh
Zero-point correction 0.177671 Eh
Thermal correction to Energy 0.200513 Eh
Thermal correction to Enthalpy 0.201457 Eh
Thermal correction to Gibbs Free Energy 0.121154 Eh
Sum of electronic and zero-point Energies -3688.605778 Eh
Sum of electronic and thermal Energies -3688.582936 Eh
Sum of electronic and thermal Enthalpies -3688.581992 Eh
Sum of electronic and thermal Free Energies -3688.662295 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8075 0.6299 -1.0592 4.0020

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.2565 -164.5087 -178.7804 -4.9383 -6.6064 1.8812

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