GENERAL INFO

Title: 000222228
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130095
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H9ClO2S
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: -1356.13247332 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2136 -1.2864 -0.9458 2.0056

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.7178 -87.2415 -89.4376 -3.2925 5.3821 1.0401

JOB |

Energies

Energy Value Units
SCF Done: -1356.13244929 Eh
Zero-point correction 0.156424 Eh
Thermal correction to Energy 0.169908 Eh
Thermal correction to Enthalpy 0.170852 Eh
Thermal correction to Gibbs Free Energy 0.114991 Eh
Sum of electronic and zero-point Energies -1355.976025 Eh
Sum of electronic and thermal Energies -1355.962541 Eh
Sum of electronic and thermal Enthalpies -1355.961597 Eh
Sum of electronic and thermal Free Energies -1356.017458 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3823 0.7694 -1.2321 2.0052

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.9397 -87.3583 -88.8274 -4.0273 -4.8243 -1.3103

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