GENERAL INFO

Title: 000013646
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9867
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: -1317.90853873 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2669 3.8526 0.2475 5.7542

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.8934 -97.6578 -84.2222 -3.8683 -0.1075 -0.6905

JOB |

Energies

Energy Value Units
SCF Done: -1317.90856238 Eh
Zero-point correction 0.152371 Eh
Thermal correction to Energy 0.165058 Eh
Thermal correction to Enthalpy 0.166003 Eh
Thermal correction to Gibbs Free Energy 0.110600 Eh
Sum of electronic and zero-point Energies -1317.756191 Eh
Sum of electronic and thermal Energies -1317.743504 Eh
Sum of electronic and thermal Enthalpies -1317.742560 Eh
Sum of electronic and thermal Free Energies -1317.797962 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8835 -4.2460 -0.0209 5.7542

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.2380 -96.9138 -84.1937 -7.8046 -0.2032 -0.2636

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