GENERAL INFO

Title: 000234996
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137801
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H12Cl3NO2S
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: -2446.69883563 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9536 -2.5408 -0.3029 5.5754

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.2451 -143.8598 -138.9190 9.4750 1.1114 3.5936

JOB |

Energies

Energy Value Units
SCF Done: -2446.69873252 Eh
Zero-point correction 0.216164 Eh
Thermal correction to Energy 0.236056 Eh
Thermal correction to Enthalpy 0.237001 Eh
Thermal correction to Gibbs Free Energy 0.165463 Eh
Sum of electronic and zero-point Energies -2446.482568 Eh
Sum of electronic and thermal Energies -2446.462676 Eh
Sum of electronic and thermal Enthalpies -2446.461732 Eh
Sum of electronic and thermal Free Energies -2446.533269 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4783 -3.3143 -0.2321 5.5762

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.4908 -149.0623 -138.8628 8.0105 1.3417 3.5548

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