GENERAL INFO

Title: 000298582
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187406
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H23ClO2S
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: -1440.52221137 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7616 1.8608 5.2625 5.6335

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.9661 -110.0796 -115.5637 -2.2680 -2.4953 -5.9103

JOB |

Energies

Energy Value Units
SCF Done: -1440.52227430 Eh
Zero-point correction 0.321489 Eh
Thermal correction to Energy 0.342512 Eh
Thermal correction to Enthalpy 0.343457 Eh
Thermal correction to Gibbs Free Energy 0.271582 Eh
Sum of electronic and zero-point Energies -1440.200785 Eh
Sum of electronic and thermal Energies -1440.179762 Eh
Sum of electronic and thermal Enthalpies -1440.178818 Eh
Sum of electronic and thermal Free Energies -1440.250692 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7146 -1.3304 -5.4266 5.6328

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.9359 -109.8045 -114.6461 0.7664 1.8955 -5.8159

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