GENERAL INFO

Title: 000271496
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172007
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H9ClS
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: -1205.79699294 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6567 0.7003 0.8994 2.0110

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.5509 -75.0456 -81.5051 4.7410 2.1402 -5.0922

JOB |

Energies

Energy Value Units
SCF Done: -1205.79693742 Eh
Zero-point correction 0.149704 Eh
Thermal correction to Energy 0.161173 Eh
Thermal correction to Enthalpy 0.162117 Eh
Thermal correction to Gibbs Free Energy 0.109306 Eh
Sum of electronic and zero-point Energies -1205.647234 Eh
Sum of electronic and thermal Energies -1205.635765 Eh
Sum of electronic and thermal Enthalpies -1205.634821 Eh
Sum of electronic and thermal Free Energies -1205.687632 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6134 -0.7953 0.8992 2.0110

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.3701 -74.4774 -81.4968 4.5127 -2.6662 4.9274

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