GENERAL INFO

Title: 000079819
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51075
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 Cl 3 O 1 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: -2581.94627911 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0729 -1.1565 -3.5768 5.5425

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.5897 -134.2328 -133.5424 -0.4571 7.2124 -6.7352

JOB |

Energies

Energy Value Units
SCF Done: -2581.94617823 Eh
Zero-point correction 0.196921 Eh
Thermal correction to Energy 0.216399 Eh
Thermal correction to Enthalpy 0.217343 Eh
Thermal correction to Gibbs Free Energy 0.144172 Eh
Sum of electronic and zero-point Energies -2581.749257 Eh
Sum of electronic and thermal Energies -2581.729779 Eh
Sum of electronic and thermal Enthalpies -2581.728835 Eh
Sum of electronic and thermal Free Energies -2581.802007 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0745 1.7646 3.3183 5.5432

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.2024 -136.6034 -130.1639 -1.4439 -7.5197 -5.6506

Report data Creative Commons License
This HTML file Creative Commons License