GENERAL INFO

Title: 000253479
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155751
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H19ClS
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: -1249.87326868 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2531 0.8429 3.0622 3.4143

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.3705 -92.3005 -90.4279 -3.5633 12.6870 0.8941

JOB |

Energies

Energy Value Units
SCF Done: -1249.87321563 Eh
Zero-point correction 0.270823 Eh
Thermal correction to Energy 0.284288 Eh
Thermal correction to Enthalpy 0.285232 Eh
Thermal correction to Gibbs Free Energy 0.228369 Eh
Sum of electronic and zero-point Energies -1249.602392 Eh
Sum of electronic and thermal Energies -1249.588928 Eh
Sum of electronic and thermal Enthalpies -1249.587984 Eh
Sum of electronic and thermal Free Energies -1249.644846 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3265 -0.3876 3.1224 3.4146

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.4722 -91.6632 -89.2228 -8.2182 8.6776 -1.0287

Report data Creative Commons License
This HTML file Creative Commons License