GENERAL INFO

Title: 000236342
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136472
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H10Cl2O3S
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: -2043.90923574 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7327 -3.2035 1.9561 4.1342

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.4050 -133.5159 -125.1452 -1.8311 2.4367 8.4719

JOB |

Energies

Energy Value Units
SCF Done: -2043.90925337 Eh
Zero-point correction 0.195793 Eh
Thermal correction to Energy 0.214868 Eh
Thermal correction to Enthalpy 0.215812 Eh
Thermal correction to Gibbs Free Energy 0.142447 Eh
Sum of electronic and zero-point Energies -2043.713460 Eh
Sum of electronic and thermal Energies -2043.694385 Eh
Sum of electronic and thermal Enthalpies -2043.693441 Eh
Sum of electronic and thermal Free Energies -2043.766806 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7423 0.1246 3.7468 4.1340

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.4203 -119.8812 -137.5463 0.6059 -3.1569 -1.0937

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