GENERAL INFO

Title: 000233711
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138556
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H17ClO2S
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: -1360.91627869 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1977 -1.2979 -2.9594 3.4463

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.5188 -89.5104 -102.0645 -5.1264 -9.1446 4.0241

JOB |

Energies

Energy Value Units
SCF Done: -1360.91618156 Eh
Zero-point correction 0.247557 Eh
Thermal correction to Energy 0.263548 Eh
Thermal correction to Enthalpy 0.264492 Eh
Thermal correction to Gibbs Free Energy 0.200854 Eh
Sum of electronic and zero-point Energies -1360.668624 Eh
Sum of electronic and thermal Energies -1360.652633 Eh
Sum of electronic and thermal Enthalpies -1360.651689 Eh
Sum of electronic and thermal Free Energies -1360.715327 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2841 3.1971 0.0116 3.4453

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.4909 -95.6547 -95.2599 9.3827 -0.2500 -6.4705

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