GENERAL INFO

Title: 000237178
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144703
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H11Cl3O2S
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: -2315.17509104 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3004 -1.4136 4.8596 5.0699

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.4817 -129.3676 -129.5691 -5.7880 8.3921 8.6826

JOB |

Energies

Energy Value Units
SCF Done: -2315.17507607 Eh
Zero-point correction 0.188270 Eh
Thermal correction to Energy 0.205970 Eh
Thermal correction to Enthalpy 0.206915 Eh
Thermal correction to Gibbs Free Energy 0.140413 Eh
Sum of electronic and zero-point Energies -2314.986806 Eh
Sum of electronic and thermal Energies -2314.969106 Eh
Sum of electronic and thermal Enthalpies -2314.968161 Eh
Sum of electronic and thermal Free Energies -2315.034664 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5299 3.0329 4.0279 5.0698

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.8601 -134.0144 -123.8074 -9.3034 -5.5664 -6.3742

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