GENERAL INFO

Title: 000235042
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137773
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H12Cl2O3S
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: -2159.45077302 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0838 0.5629 -0.1361 1.2288

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.9670 -152.5241 -148.3749 0.0549 3.3906 2.2432

JOB |

Energies

Energy Value Units
SCF Done: -2159.45074698 Eh
Zero-point correction 0.239134 Eh
Thermal correction to Energy 0.260008 Eh
Thermal correction to Enthalpy 0.260952 Eh
Thermal correction to Gibbs Free Energy 0.183370 Eh
Sum of electronic and zero-point Energies -2159.211613 Eh
Sum of electronic and thermal Energies -2159.190739 Eh
Sum of electronic and thermal Enthalpies -2159.189795 Eh
Sum of electronic and thermal Free Energies -2159.267377 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0550 0.6116 -0.1498 1.2286

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.6063 -153.1751 -147.4462 -0.2230 3.1596 1.5818

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