GENERAL INFO

Title: 000094119
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61975
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 5 Cl 1 S 2
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: -1487.23726773 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4598 -0.1125 -0.0061 0.4734

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.3615 -68.4172 -79.7021 -2.5689 -0.0293 0.0271

JOB |

Energies

Energy Value Units
SCF Done: -1487.23724449 Eh
Zero-point correction 0.085666 Eh
Thermal correction to Energy 0.095154 Eh
Thermal correction to Enthalpy 0.096098 Eh
Thermal correction to Gibbs Free Energy 0.050188 Eh
Sum of electronic and zero-point Energies -1487.151579 Eh
Sum of electronic and thermal Energies -1487.142091 Eh
Sum of electronic and thermal Enthalpies -1487.141146 Eh
Sum of electronic and thermal Free Energies -1487.187056 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4630 0.0992 0.0056 0.4735

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.0636 -68.6032 -79.7018 2.6450 0.0220 0.0112

Report data Creative Commons License
This HTML file Creative Commons License