GENERAL INFO

Title: 000298589
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187379
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H9ClO2S
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: -1317.90445958 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9018 3.4218 4.2490 7.3342

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.8373 -85.3410 -90.0928 5.8745 4.4271 -3.0846

JOB |

Energies

Energy Value Units
SCF Done: -1317.90444452 Eh
Zero-point correction 0.151161 Eh
Thermal correction to Energy 0.163919 Eh
Thermal correction to Enthalpy 0.164864 Eh
Thermal correction to Gibbs Free Energy 0.110258 Eh
Sum of electronic and zero-point Energies -1317.753284 Eh
Sum of electronic and thermal Energies -1317.740525 Eh
Sum of electronic and thermal Enthalpies -1317.739581 Eh
Sum of electronic and thermal Free Energies -1317.794187 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5639 2.4855 -5.1755 7.3343

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.7568 -83.9708 -92.0930 -3.5017 2.1894 2.2112

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