GENERAL INFO

Title: 000190690
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114185
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: -2887.50684964 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2428 -3.1128 3.4228 4.7906

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.4040 -160.9753 -150.8984 -14.8090 9.5194 6.9344

JOB |

Energies

Energy Value Units
SCF Done: -2887.50687905 Eh
Zero-point correction 0.173041 Eh
Thermal correction to Energy 0.193384 Eh
Thermal correction to Enthalpy 0.194328 Eh
Thermal correction to Gibbs Free Energy 0.121533 Eh
Sum of electronic and zero-point Energies -2887.333838 Eh
Sum of electronic and thermal Energies -2887.313495 Eh
Sum of electronic and thermal Enthalpies -2887.312551 Eh
Sum of electronic and thermal Free Energies -2887.385346 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0439 0.6529 -4.6298 4.7907

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.5160 -150.7650 -162.0808 7.2467 -15.3863 7.1457

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