GENERAL INFO

Title: 000123530
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91249
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 9 Cl 1 O 2 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: -1317.91044496 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2024 -0.0104 -2.0864 3.8221

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.4431 -84.2963 -84.9206 -0.1582 -22.6943 -0.0265

JOB |

Energies

Energy Value Units
SCF Done: -1317.91045635 Eh
Zero-point correction 0.151435 Eh
Thermal correction to Energy 0.164388 Eh
Thermal correction to Enthalpy 0.165332 Eh
Thermal correction to Gibbs Free Energy 0.109919 Eh
Sum of electronic and zero-point Energies -1317.759021 Eh
Sum of electronic and thermal Energies -1317.746069 Eh
Sum of electronic and thermal Enthalpies -1317.745124 Eh
Sum of electronic and thermal Free Energies -1317.800537 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2872 -0.0071 1.9501 3.8221

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.0826 -84.2961 -83.5409 -0.0198 22.5233 -0.0071

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