GENERAL INFO

Title: 000284475
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179899
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H19ClO2S
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: -1361.95527710 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3145 -3.0396 2.5483 3.9790

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.0242 -103.9580 -101.6822 -20.9363 -5.5871 -1.3952

JOB |

Energies

Energy Value Units
SCF Done: -1361.95523841 Eh
Zero-point correction 0.267958 Eh
Thermal correction to Energy 0.285040 Eh
Thermal correction to Enthalpy 0.285984 Eh
Thermal correction to Gibbs Free Energy 0.218690 Eh
Sum of electronic and zero-point Energies -1361.687281 Eh
Sum of electronic and thermal Energies -1361.670198 Eh
Sum of electronic and thermal Enthalpies -1361.669254 Eh
Sum of electronic and thermal Free Energies -1361.736549 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2259 -2.6010 -3.0026 3.9789

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.9023 -102.7573 -101.2672 23.0016 -1.3073 0.4146

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