GENERAL INFO

Title: 000127076
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67760
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 13 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: -1833.97423165 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4015 -0.3258 0.7722 1.6330

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.4040 -122.0197 -100.1747 -0.6715 11.5355 -1.5707

JOB |

Energies

Energy Value Units
SCF Done: -1833.97420453 Eh
Zero-point correction 0.194691 Eh
Thermal correction to Energy 0.212158 Eh
Thermal correction to Enthalpy 0.213102 Eh
Thermal correction to Gibbs Free Energy 0.144314 Eh
Sum of electronic and zero-point Energies -1833.779514 Eh
Sum of electronic and thermal Energies -1833.762046 Eh
Sum of electronic and thermal Enthalpies -1833.761102 Eh
Sum of electronic and thermal Free Energies -1833.829890 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4270 -0.2156 0.7648 1.6333

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.5393 -122.1466 -99.8098 0.1303 11.6037 0.1779

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