GENERAL INFO

Title: 000257601
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161714
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H9ClO3S
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: -1431.22262098 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8531 1.8630 -1.9141 3.2509

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.7504 -96.0136 -92.2412 5.6834 1.2035 -3.7561

JOB |

Energies

Energy Value Units
SCF Done: -1431.22254051 Eh
Zero-point correction 0.161333 Eh
Thermal correction to Energy 0.175398 Eh
Thermal correction to Enthalpy 0.176342 Eh
Thermal correction to Gibbs Free Energy 0.117136 Eh
Sum of electronic and zero-point Energies -1431.061208 Eh
Sum of electronic and thermal Energies -1431.047143 Eh
Sum of electronic and thermal Enthalpies -1431.046198 Eh
Sum of electronic and thermal Free Energies -1431.105405 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6389 1.8733 2.0916 3.2511

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.3263 -92.5663 -90.7518 -7.1665 -0.7985 0.8687

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