GENERAL INFO

Title: 000263039
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167952
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H15ClO2S
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: -1435.67619177 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.8721 -2.0524 -0.4059 8.1454

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.2825 -111.0727 -102.0422 -2.1864 -0.5979 0.3561

JOB |

Energies

Energy Value Units
SCF Done: -1435.67620111 Eh
Zero-point correction 0.235307 Eh
Thermal correction to Energy 0.252424 Eh
Thermal correction to Enthalpy 0.253368 Eh
Thermal correction to Gibbs Free Energy 0.188449 Eh
Sum of electronic and zero-point Energies -1435.440895 Eh
Sum of electronic and thermal Energies -1435.423777 Eh
Sum of electronic and thermal Enthalpies -1435.422833 Eh
Sum of electronic and thermal Free Energies -1435.487752 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.0000 -1.4748 0.4108 8.1452

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.6058 -110.2968 -102.0081 -1.2350 -0.1338 -0.3898

Report data Creative Commons License
This HTML file Creative Commons License