GENERAL INFO

Title: 000019581
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15686
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 29 Cl 1 O 5 S 1
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: -1935.89835992 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5641 4.4383 2.7946 5.2751

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.3048 -154.5139 -172.9308 -11.9869 -2.2714 -0.4266

JOB |

Energies

Energy Value Units
SCF Done: -1935.89827141 Eh
Zero-point correction 0.440271 Eh
Thermal correction to Energy 0.469443 Eh
Thermal correction to Enthalpy 0.470387 Eh
Thermal correction to Gibbs Free Energy 0.376653 Eh
Sum of electronic and zero-point Energies -1935.458001 Eh
Sum of electronic and thermal Energies -1935.428828 Eh
Sum of electronic and thermal Enthalpies -1935.427884 Eh
Sum of electronic and thermal Free Energies -1935.521619 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0237 -5.0065 -1.6606 5.2748

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.4426 -155.0336 -171.4323 9.7597 -1.4192 -3.1782

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