GENERAL INFO

Title: 000190693
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114182
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: -2887.49998741 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1043 -2.1080 1.9531 3.5618

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.0722 -160.1082 -145.4152 -7.6193 28.8872 -1.0283

JOB |

Energies

Energy Value Units
SCF Done: -2887.49994306 Eh
Zero-point correction 0.173056 Eh
Thermal correction to Energy 0.193392 Eh
Thermal correction to Enthalpy 0.194336 Eh
Thermal correction to Gibbs Free Energy 0.121362 Eh
Sum of electronic and zero-point Energies -2887.326887 Eh
Sum of electronic and thermal Energies -2887.306551 Eh
Sum of electronic and thermal Enthalpies -2887.305607 Eh
Sum of electronic and thermal Free Energies -2887.378581 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0757 1.8033 2.2637 3.5615

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.4306 -160.1391 -144.2095 -1.7329 -29.1841 -3.8084

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