GENERAL INFO

Title: 000178045
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104863
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 23 Cl 1 O 4 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: -1819.08885138 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1794 -3.2347 2.7900 4.7956

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.5889 -143.9568 -164.7419 -0.6055 -0.9960 8.7937

JOB |

Energies

Energy Value Units
SCF Done: -1819.08889866 Eh
Zero-point correction 0.366925 Eh
Thermal correction to Energy 0.391845 Eh
Thermal correction to Enthalpy 0.392789 Eh
Thermal correction to Gibbs Free Energy 0.310043 Eh
Sum of electronic and zero-point Energies -1818.721974 Eh
Sum of electronic and thermal Energies -1818.697053 Eh
Sum of electronic and thermal Enthalpies -1818.696109 Eh
Sum of electronic and thermal Free Energies -1818.778856 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3547 4.4860 -1.6558 4.7950

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.5348 -150.0182 -159.6861 -0.9837 5.3697 11.2943

Report data Creative Commons License
This HTML file Creative Commons License