GENERAL INFO

Title: 000250596
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155874
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H17ClO2S
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: -1665.32012011 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8365 1.3360 -1.9641 3.0026

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.5176 -128.0871 -137.1526 -11.7371 11.3186 1.6869

JOB |

Energies

Energy Value Units
SCF Done: -1665.32010660 Eh
Zero-point correction 0.295086 Eh
Thermal correction to Energy 0.314561 Eh
Thermal correction to Enthalpy 0.315506 Eh
Thermal correction to Gibbs Free Energy 0.241852 Eh
Sum of electronic and zero-point Energies -1665.025021 Eh
Sum of electronic and thermal Energies -1665.005545 Eh
Sum of electronic and thermal Enthalpies -1665.004601 Eh
Sum of electronic and thermal Free Energies -1665.078254 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9134 -1.8860 1.3403 3.0024

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.5900 -129.1246 -134.6714 13.0486 -5.5003 3.6904

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