GENERAL INFO

Title: 000298579
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187390
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H11ClO2S
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: -1357.23734337 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0809 1.0728 4.1003 4.2391

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.0735 -88.3650 -98.3044 -4.1345 -1.8282 -3.1976

JOB |

Energies

Energy Value Units
SCF Done: -1357.23720846 Eh
Zero-point correction 0.179670 Eh
Thermal correction to Energy 0.192621 Eh
Thermal correction to Enthalpy 0.193565 Eh
Thermal correction to Gibbs Free Energy 0.139354 Eh
Sum of electronic and zero-point Energies -1357.057539 Eh
Sum of electronic and thermal Energies -1357.044588 Eh
Sum of electronic and thermal Enthalpies -1357.043643 Eh
Sum of electronic and thermal Free Energies -1357.097854 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5540 2.6733 -3.2435 4.2395

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.0627 -96.9408 -92.4793 3.1862 1.3503 4.8447

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