GENERAL INFO

Title: 000148112
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80446
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: -2887.49324905 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8171 -1.4332 4.8084 5.7542

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.1673 -150.9333 -152.0497 8.2172 21.1879 0.0715

JOB |

Energies

Energy Value Units
SCF Done: -2887.49323136 Eh
Zero-point correction 0.173114 Eh
Thermal correction to Energy 0.193398 Eh
Thermal correction to Enthalpy 0.194342 Eh
Thermal correction to Gibbs Free Energy 0.121783 Eh
Sum of electronic and zero-point Energies -2887.320117 Eh
Sum of electronic and thermal Energies -2887.299833 Eh
Sum of electronic and thermal Enthalpies -2887.298889 Eh
Sum of electronic and thermal Free Energies -2887.371449 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6808 1.0337 4.9857 5.7543

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.4813 -149.8419 -152.5652 9.2029 -20.5649 -0.5716

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