GENERAL INFO

Title: 000260825
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159223
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H11Cl2NO3S
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: -2023.04365640 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5772 0.1207 -2.4334 6.0861

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.7421 -131.3106 -131.8780 8.1342 -0.3847 6.8713

JOB |

Energies

Energy Value Units
SCF Done: -2023.04371111 Eh
Zero-point correction 0.202691 Eh
Thermal correction to Energy 0.220809 Eh
Thermal correction to Enthalpy 0.221753 Eh
Thermal correction to Gibbs Free Energy 0.153659 Eh
Sum of electronic and zero-point Energies -2022.841020 Eh
Sum of electronic and thermal Energies -2022.822903 Eh
Sum of electronic and thermal Enthalpies -2022.821958 Eh
Sum of electronic and thermal Free Energies -2022.890052 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5041 -0.1673 -2.5931 6.0867

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.8013 -129.0267 -132.7965 9.7888 4.1517 -6.4574

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