GENERAL INFO

Title: 000268543
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164338
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H7ClO2S
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: -1354.92409212 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8483 -1.3933 -1.4564 2.1868

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.7839 -87.3427 -86.8885 4.5473 4.7695 6.7761

JOB |

Energies

Energy Value Units
SCF Done: -1354.92409228 Eh
Zero-point correction 0.134510 Eh
Thermal correction to Energy 0.146823 Eh
Thermal correction to Enthalpy 0.147767 Eh
Thermal correction to Gibbs Free Energy 0.094356 Eh
Sum of electronic and zero-point Energies -1354.789583 Eh
Sum of electronic and thermal Energies -1354.777270 Eh
Sum of electronic and thermal Enthalpies -1354.776325 Eh
Sum of electronic and thermal Free Energies -1354.829736 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7029 2.0713 0.0052 2.1873

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.4114 -78.5942 -93.8953 5.9956 0.0249 -0.0336

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