GENERAL INFO

Title: 000294519
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186195
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H11ClOS
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: -1168.02232875 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7356 0.0089 -1.3953 2.2269

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.1282 -74.8341 -67.4085 9.1375 -2.0567 3.9363

JOB |

Energies

Energy Value Units
SCF Done: -1168.02226915 Eh
Zero-point correction 0.158856 Eh
Thermal correction to Energy 0.169882 Eh
Thermal correction to Enthalpy 0.170826 Eh
Thermal correction to Gibbs Free Energy 0.120246 Eh
Sum of electronic and zero-point Energies -1167.863413 Eh
Sum of electronic and thermal Energies -1167.852388 Eh
Sum of electronic and thermal Enthalpies -1167.851443 Eh
Sum of electronic and thermal Free Energies -1167.902023 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8509 0.1047 1.2335 2.2267

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.8107 -73.9651 -66.1438 -9.6033 0.4572 -1.1212

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