GENERAL INFO

Title: 000008809
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8475
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -1743.01228551 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7360 2.5711 -1.7893 3.2178

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.5997 -133.5631 -144.5181 -0.5042 -4.0655 5.4134

JOB |

Energies

Energy Value Units
SCF Done: -1743.01223994 Eh
Zero-point correction 0.353318 Eh
Thermal correction to Energy 0.378089 Eh
Thermal correction to Enthalpy 0.379033 Eh
Thermal correction to Gibbs Free Energy 0.294773 Eh
Sum of electronic and zero-point Energies -1742.658921 Eh
Sum of electronic and thermal Energies -1742.634151 Eh
Sum of electronic and thermal Enthalpies -1742.633207 Eh
Sum of electronic and thermal Free Energies -1742.717467 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3293 -2.5022 -1.9961 3.2177

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.7806 -131.3700 -143.6982 -1.3928 2.4784 -3.7187

Report data Creative Commons License
This HTML file Creative Commons License