GENERAL INFO

Title: 000094091
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62016
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 27 Cl 1 O 2 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: -1518.96573287 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9177 1.6590 0.0800 7.1143

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.6442 -126.9069 -125.8668 9.9302 0.8581 -0.0370

JOB |

Energies

Energy Value Units
SCF Done: -1518.96563703 Eh
Zero-point correction 0.379554 Eh
Thermal correction to Energy 0.403267 Eh
Thermal correction to Enthalpy 0.404212 Eh
Thermal correction to Gibbs Free Energy 0.320048 Eh
Sum of electronic and zero-point Energies -1518.586083 Eh
Sum of electronic and thermal Energies -1518.562370 Eh
Sum of electronic and thermal Enthalpies -1518.561425 Eh
Sum of electronic and thermal Free Energies -1518.645589 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8860 1.7850 0.1102 7.1145

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.8806 -127.5588 -125.8753 -10.3591 -0.4719 -0.1563

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