GENERAL INFO

Title: 000271505
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171999
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: -1205.79763161 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5284 -0.6265 1.9437 3.2501

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.6456 -74.3608 -82.1649 2.0303 1.4714 4.1248

JOB |

Energies

Energy Value Units
SCF Done: -1205.79764209 Eh
Zero-point correction 0.150418 Eh
Thermal correction to Energy 0.161696 Eh
Thermal correction to Enthalpy 0.162640 Eh
Thermal correction to Gibbs Free Energy 0.110209 Eh
Sum of electronic and zero-point Energies -1205.647224 Eh
Sum of electronic and thermal Energies -1205.635946 Eh
Sum of electronic and thermal Enthalpies -1205.635002 Eh
Sum of electronic and thermal Free Energies -1205.687433 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5502 0.6998 1.8894 3.2501

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.5046 -73.9349 -81.9916 1.9496 0.3127 -3.9303

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