GENERAL INFO

Title: 000258191
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161207
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H11ClOS
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: -1129.94478045 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8824 2.3941 0.0193 3.7470

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.6987 -62.7113 -66.5398 6.0142 -6.0827 2.8831

JOB |

Energies

Energy Value Units
SCF Done: -1129.94475904 Eh
Zero-point correction 0.154294 Eh
Thermal correction to Energy 0.165118 Eh
Thermal correction to Enthalpy 0.166062 Eh
Thermal correction to Gibbs Free Energy 0.116198 Eh
Sum of electronic and zero-point Energies -1129.790465 Eh
Sum of electronic and thermal Energies -1129.779642 Eh
Sum of electronic and thermal Enthalpies -1129.778697 Eh
Sum of electronic and thermal Free Energies -1129.828561 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0143 1.4094 1.7227 3.7470

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.3218 -65.5085 -61.7901 8.3457 -0.6920 1.7522

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