GENERAL INFO

Title: 000133515
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68315
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 5 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: -1676.90773143 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2692 1.3121 0.2870 1.3699

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.5952 -77.0364 -80.7835 5.7360 7.1812 0.8645

JOB |

Energies

Energy Value Units
SCF Done: -1676.90772982 Eh
Zero-point correction 0.081132 Eh
Thermal correction to Energy 0.092963 Eh
Thermal correction to Enthalpy 0.093907 Eh
Thermal correction to Gibbs Free Energy 0.040696 Eh
Sum of electronic and zero-point Energies -1676.826598 Eh
Sum of electronic and thermal Energies -1676.814767 Eh
Sum of electronic and thermal Enthalpies -1676.813823 Eh
Sum of electronic and thermal Free Energies -1676.867034 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3602 1.2334 -0.4768 1.3706

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.3117 -78.3232 -79.5962 -4.9484 8.4284 -0.8318

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