GENERAL INFO

Title: 000189241
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117169
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 13 Cl 1 O 1 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: -1169.18416776 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1500 -1.6410 0.7070 3.6215

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.2719 -69.1010 -70.3323 -4.8853 -0.2831 -0.1780

JOB |

Energies

Energy Value Units
SCF Done: -1169.18418007 Eh
Zero-point correction 0.182044 Eh
Thermal correction to Energy 0.194436 Eh
Thermal correction to Enthalpy 0.195380 Eh
Thermal correction to Gibbs Free Energy 0.140245 Eh
Sum of electronic and zero-point Energies -1169.002136 Eh
Sum of electronic and thermal Energies -1168.989744 Eh
Sum of electronic and thermal Enthalpies -1168.988800 Eh
Sum of electronic and thermal Free Energies -1169.043935 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9662 1.9719 0.6513 3.6209

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.5846 -68.2808 -70.1863 -4.4222 -1.7267 0.3019

Report data Creative Commons License
This HTML file Creative Commons License