GENERAL INFO

Title: 000229328
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141672
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H13ClO2S
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: -1282.41416019 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6595 0.8644 2.9330 3.4790

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.7683 -76.5047 -87.2540 2.3301 7.0052 5.7361

JOB |

Energies

Energy Value Units
SCF Done: -1282.41417939 Eh
Zero-point correction 0.192001 Eh
Thermal correction to Energy 0.206046 Eh
Thermal correction to Enthalpy 0.206990 Eh
Thermal correction to Gibbs Free Energy 0.148112 Eh
Sum of electronic and zero-point Energies -1282.222178 Eh
Sum of electronic and thermal Energies -1282.208134 Eh
Sum of electronic and thermal Enthalpies -1282.207189 Eh
Sum of electronic and thermal Free Energies -1282.266068 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9460 2.8673 -0.3086 3.4790

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.9867 -82.1388 -80.3200 6.5752 -0.0480 -6.5626

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