GENERAL INFO

Title: 000118986
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89328
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 6 Cl 2 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: -1587.89205873 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0712 -1.1210 2.0298 3.8483

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.7958 -75.9010 -83.2423 2.2001 5.8271 0.7771

JOB |

Energies

Energy Value Units
SCF Done: -1587.89204863 Eh
Zero-point correction 0.105924 Eh
Thermal correction to Energy 0.116168 Eh
Thermal correction to Enthalpy 0.117112 Eh
Thermal correction to Gibbs Free Energy 0.067916 Eh
Sum of electronic and zero-point Energies -1587.786125 Eh
Sum of electronic and thermal Energies -1587.775880 Eh
Sum of electronic and thermal Enthalpies -1587.774936 Eh
Sum of electronic and thermal Free Energies -1587.824132 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0292 -1.0686 2.1190 3.8482

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.3648 -75.4840 -82.3673 1.5886 6.6467 0.3168

Report data Creative Commons License
This HTML file Creative Commons License