GENERAL INFO

Title: 000246172
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151876
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H15ClO2S
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: -1321.66574905 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4231 0.0592 -0.6054 2.4983

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.2389 -86.5645 -90.7657 2.8151 6.7387 -2.5930

JOB |

Energies

Energy Value Units
SCF Done: -1321.66577387 Eh
Zero-point correction 0.219919 Eh
Thermal correction to Energy 0.235563 Eh
Thermal correction to Enthalpy 0.236507 Eh
Thermal correction to Gibbs Free Energy 0.171937 Eh
Sum of electronic and zero-point Energies -1321.445855 Eh
Sum of electronic and thermal Energies -1321.430211 Eh
Sum of electronic and thermal Enthalpies -1321.429267 Eh
Sum of electronic and thermal Free Energies -1321.493836 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3806 -0.3472 -0.6730 2.4982

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2222 -90.8264 -86.4316 6.2383 2.7025 -2.3743

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