GENERAL INFO

Title: 000108178
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84549
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: -3346.87963044 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6559 -1.4117 -4.4491 4.9527

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.5596 -168.1429 -165.5546 -6.8172 -18.8406 2.2420

JOB |

Energies

Energy Value Units
SCF Done: -3346.87959439 Eh
Zero-point correction 0.163303 Eh
Thermal correction to Energy 0.184971 Eh
Thermal correction to Enthalpy 0.185915 Eh
Thermal correction to Gibbs Free Energy 0.109690 Eh
Sum of electronic and zero-point Energies -3346.716292 Eh
Sum of electronic and thermal Energies -3346.694623 Eh
Sum of electronic and thermal Enthalpies -3346.693679 Eh
Sum of electronic and thermal Free Energies -3346.769905 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5841 -0.6675 4.6452 4.9530

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.4469 -168.9962 -165.4574 3.8774 -20.7173 -1.1074

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