GENERAL INFO

Title: 000241736
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146971
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H23Cl3S2
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: -2646.28527315 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6830 -4.9569 -0.8198 5.0704

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.0266 -155.2743 -145.2940 3.8428 -1.3946 -1.7146

JOB |

Energies

Energy Value Units
SCF Done: -2646.28526536 Eh
Zero-point correction 0.325392 Eh
Thermal correction to Energy 0.348777 Eh
Thermal correction to Enthalpy 0.349721 Eh
Thermal correction to Gibbs Free Energy 0.265433 Eh
Sum of electronic and zero-point Energies -2645.959874 Eh
Sum of electronic and thermal Energies -2645.936489 Eh
Sum of electronic and thermal Enthalpies -2645.935545 Eh
Sum of electronic and thermal Free Energies -2646.019832 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4950 2.2296 0.7347 5.0710

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.3414 -136.6133 -145.2341 -5.2962 0.1474 -1.6215

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