GENERAL INFO

Title: 000190694
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114181
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: -2887.50295919 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6611 1.2138 -0.9959 3.9836

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.5017 -156.9872 -146.9146 11.0610 -30.5273 -4.5796

JOB |

Energies

Energy Value Units
SCF Done: -2887.50295922 Eh
Zero-point correction 0.173253 Eh
Thermal correction to Energy 0.193499 Eh
Thermal correction to Enthalpy 0.194443 Eh
Thermal correction to Gibbs Free Energy 0.122023 Eh
Sum of electronic and zero-point Energies -2887.329706 Eh
Sum of electronic and thermal Energies -2887.309461 Eh
Sum of electronic and thermal Enthalpies -2887.308516 Eh
Sum of electronic and thermal Free Energies -2887.380937 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7267 -1.3498 -0.3961 3.9833

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.4218 -151.8322 -149.7208 21.2170 24.5020 8.0601

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