GENERAL INFO

Title: 000179532
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110031
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: -1142.44300279 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2585 -2.9756 0.8052 3.3296

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.9206 -63.6656 -61.6859 1.1601 1.0035 -1.8187

JOB |

Energies

Energy Value Units
SCF Done: -1142.44298716 Eh
Zero-point correction 0.087713 Eh
Thermal correction to Energy 0.097333 Eh
Thermal correction to Enthalpy 0.098277 Eh
Thermal correction to Gibbs Free Energy 0.051977 Eh
Sum of electronic and zero-point Energies -1142.355275 Eh
Sum of electronic and thermal Energies -1142.345655 Eh
Sum of electronic and thermal Enthalpies -1142.344710 Eh
Sum of electronic and thermal Free Energies -1142.391010 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7684 2.1895 -2.3881 3.3298

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.0183 -54.0590 -61.8294 -10.4129 1.5408 0.2503

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