GENERAL INFO

Title: 000083372
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55432
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 6 Cl 1 N 1 O 2 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: -1142.46318982 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9589 -0.2208 -0.2723 5.9692

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.8902 -57.7713 -62.9415 -0.1890 -1.2202 -0.5686

JOB |

Energies

Energy Value Units
SCF Done: -1142.46320344 Eh
Zero-point correction 0.087763 Eh
Thermal correction to Energy 0.097407 Eh
Thermal correction to Enthalpy 0.098351 Eh
Thermal correction to Gibbs Free Energy 0.052693 Eh
Sum of electronic and zero-point Energies -1142.375440 Eh
Sum of electronic and thermal Energies -1142.365797 Eh
Sum of electronic and thermal Enthalpies -1142.364853 Eh
Sum of electronic and thermal Free Energies -1142.410511 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4249 2.4909 -0.0140 5.9694

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.5991 -61.6461 -57.7098 3.7681 -0.0341 0.0640

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