GENERAL INFO

Title: 000028865
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22753
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 5 Cl 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: -1162.32204267 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5527 -1.4977 0.1517 1.6036

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.9997 -58.3159 -61.5110 -6.1544 1.3558 -1.0822

JOB |

Energies

Energy Value Units
SCF Done: -1162.32201957 Eh
Zero-point correction 0.075830 Eh
Thermal correction to Energy 0.084348 Eh
Thermal correction to Enthalpy 0.085292 Eh
Thermal correction to Gibbs Free Energy 0.041521 Eh
Sum of electronic and zero-point Energies -1162.246189 Eh
Sum of electronic and thermal Energies -1162.237672 Eh
Sum of electronic and thermal Enthalpies -1162.236728 Eh
Sum of electronic and thermal Free Energies -1162.280498 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5165 1.5181 0.0031 1.6035

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.9527 -58.6240 -61.7893 6.7824 -0.2556 -0.0379

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