GENERAL INFO

Title: 000176424
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106811
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 8 Cl 3 O 2 P 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: -2578.57889621 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5773 0.3192 1.5977 3.0491

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.4914 -119.9082 -129.7517 -3.7923 -8.4626 -2.2922

JOB |

Energies

Energy Value Units
SCF Done: -2578.57879177 Eh
Zero-point correction 0.144719 Eh
Thermal correction to Energy 0.161794 Eh
Thermal correction to Enthalpy 0.162738 Eh
Thermal correction to Gibbs Free Energy 0.096553 Eh
Sum of electronic and zero-point Energies -2578.434073 Eh
Sum of electronic and thermal Energies -2578.416998 Eh
Sum of electronic and thermal Enthalpies -2578.416054 Eh
Sum of electronic and thermal Free Energies -2578.482239 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2482 -1.5951 -1.3019 3.0486

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.1117 -118.4730 -127.0810 7.4315 7.4310 -3.0436

Report data Creative Commons License
This HTML file Creative Commons License