GENERAL INFO

Title: 000116202
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93611
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 5 Cl 1 O 4 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: -1237.44334353 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6241 1.4363 0.4222 5.8199

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.3546 -61.4491 -65.8349 -6.0495 1.3888 2.5371

JOB |

Energies

Energy Value Units
SCF Done: -1237.44323977 Eh
Zero-point correction 0.079548 Eh
Thermal correction to Energy 0.089391 Eh
Thermal correction to Enthalpy 0.090336 Eh
Thermal correction to Gibbs Free Energy 0.043647 Eh
Sum of electronic and zero-point Energies -1237.363692 Eh
Sum of electronic and thermal Energies -1237.353848 Eh
Sum of electronic and thermal Enthalpies -1237.352904 Eh
Sum of electronic and thermal Free Energies -1237.399593 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2353 2.5384 0.1403 5.8200

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.9018 -57.7871 -66.6793 -5.4974 2.5430 1.0964

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