GENERAL INFO

Title: 000108862
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85706
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 9 Cl 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: -1167.77739836 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2029 -0.2902 0.6934 1.4185

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.3301 -70.7987 -76.5295 8.8997 -3.1056 0.0751

JOB |

Energies

Energy Value Units
SCF Done: -1167.77742663 Eh
Zero-point correction 0.142057 Eh
Thermal correction to Energy 0.152960 Eh
Thermal correction to Enthalpy 0.153904 Eh
Thermal correction to Gibbs Free Energy 0.105404 Eh
Sum of electronic and zero-point Energies -1167.635370 Eh
Sum of electronic and thermal Energies -1167.624467 Eh
Sum of electronic and thermal Enthalpies -1167.623523 Eh
Sum of electronic and thermal Free Energies -1167.672023 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1245 0.5382 0.6762 1.4182

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.8116 -67.2101 -76.6350 7.8320 3.0050 0.4334

Report data Creative Commons License
This HTML file Creative Commons License