GENERAL INFO

Title: 000114452
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94127
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: -1237.46361738 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3262 0.3284 -0.0689 1.3679

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.7633 -68.1043 -62.2285 4.5053 7.0201 0.2269

JOB |

Energies

Energy Value Units
SCF Done: -1237.46362352 Eh
Zero-point correction 0.078567 Eh
Thermal correction to Energy 0.089500 Eh
Thermal correction to Enthalpy 0.090444 Eh
Thermal correction to Gibbs Free Energy 0.040402 Eh
Sum of electronic and zero-point Energies -1237.385056 Eh
Sum of electronic and thermal Energies -1237.374123 Eh
Sum of electronic and thermal Enthalpies -1237.373179 Eh
Sum of electronic and thermal Free Energies -1237.423222 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2557 0.5426 -0.0265 1.3682

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.5145 -68.4016 -61.9161 1.7157 7.5936 -2.6166

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