GENERAL INFO

Title: 000129822
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66961
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: -2023.25992982 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0750 0.3838 0.7255 1.3525

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.3767 -136.7644 -117.2799 6.4919 -14.5233 0.5057

JOB |

Energies

Energy Value Units
SCF Done: -2023.25986075 Eh
Zero-point correction 0.202885 Eh
Thermal correction to Energy 0.222049 Eh
Thermal correction to Enthalpy 0.222994 Eh
Thermal correction to Gibbs Free Energy 0.151727 Eh
Sum of electronic and zero-point Energies -2023.056976 Eh
Sum of electronic and thermal Energies -2023.037811 Eh
Sum of electronic and thermal Enthalpies -2023.036867 Eh
Sum of electronic and thermal Free Energies -2023.108133 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1907 -0.3348 0.5459 1.3520

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.3127 -122.0054 -129.6581 14.3817 -2.7766 -11.4040

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