GENERAL INFO

Title: 000060642
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45433
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 11 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: -1244.08994914 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7312 0.5918 0.4650 1.0493

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.1768 -78.9561 -81.4827 -5.7047 -9.6623 2.1080

JOB |

Energies

Energy Value Units
SCF Done: -1244.08994752 Eh
Zero-point correction 0.172025 Eh
Thermal correction to Energy 0.184352 Eh
Thermal correction to Enthalpy 0.185296 Eh
Thermal correction to Gibbs Free Energy 0.129001 Eh
Sum of electronic and zero-point Energies -1243.917923 Eh
Sum of electronic and thermal Energies -1243.905595 Eh
Sum of electronic and thermal Enthalpies -1243.904651 Eh
Sum of electronic and thermal Free Energies -1243.960947 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7506 -0.6249 0.3830 1.0491

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.0282 -78.7124 -80.8308 10.8749 -1.1090 -2.2720

Report data Creative Commons License
This HTML file Creative Commons License