GENERAL INFO

Title: 000017037
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12002
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 5 Cl 1 O 1 S 2
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: -1676.55663271 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3198 -2.0936 0.8309 2.6106

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.1493 -103.8830 -92.1297 2.4297 -1.0063 -0.9620

JOB |

Energies

Energy Value Units
SCF Done: -1676.55662340 Eh
Zero-point correction 0.112983 Eh
Thermal correction to Energy 0.124736 Eh
Thermal correction to Enthalpy 0.125680 Eh
Thermal correction to Gibbs Free Energy 0.073620 Eh
Sum of electronic and zero-point Energies -1676.443641 Eh
Sum of electronic and thermal Energies -1676.431888 Eh
Sum of electronic and thermal Enthalpies -1676.430943 Eh
Sum of electronic and thermal Free Energies -1676.483003 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2463 2.2820 -0.2381 2.6110

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.5038 -101.6547 -95.4644 1.0613 0.0628 5.5028

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