GENERAL INFO

Title: 000158985
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96729
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: -2023.26552137 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0806 2.8721 -1.9031 4.0249

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.1443 -131.5283 -126.9564 -7.6568 3.9206 -7.5783

JOB |

Energies

Energy Value Units
SCF Done: -2023.26552686 Eh
Zero-point correction 0.202964 Eh
Thermal correction to Energy 0.222095 Eh
Thermal correction to Enthalpy 0.223039 Eh
Thermal correction to Gibbs Free Energy 0.151804 Eh
Sum of electronic and zero-point Energies -2023.062563 Eh
Sum of electronic and thermal Energies -2023.043432 Eh
Sum of electronic and thermal Enthalpies -2023.042488 Eh
Sum of electronic and thermal Free Energies -2023.113723 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6991 -1.0059 3.5075 4.0251

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.4644 -135.1676 -121.2209 4.1477 -9.5667 1.1511

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