GENERAL INFO

Title: 000083467
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55373
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 11 Cl 2 N 1 O 3 S 1
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: -2023.26206298 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8273 0.8257 2.1735 2.9572

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.0659 -132.1560 -119.8553 0.0512 -12.4044 3.0404

JOB |

Energies

Energy Value Units
SCF Done: -2023.26206899 Eh
Zero-point correction 0.203017 Eh
Thermal correction to Energy 0.222157 Eh
Thermal correction to Enthalpy 0.223101 Eh
Thermal correction to Gibbs Free Energy 0.151579 Eh
Sum of electronic and zero-point Energies -2023.059052 Eh
Sum of electronic and thermal Energies -2023.039912 Eh
Sum of electronic and thermal Enthalpies -2023.038968 Eh
Sum of electronic and thermal Free Energies -2023.110490 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5946 -0.3484 2.4665 2.9576

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.8372 -131.8055 -118.3072 5.2781 -9.9104 -3.7541

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