GENERAL INFO

Title: 000188703
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117598
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 9 Cl 2 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: -2119.20440836 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8964 0.6399 -0.2618 1.1320

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.9429 -109.7730 -113.8909 -1.0333 5.9883 8.6399

JOB |

Energies

Energy Value Units
SCF Done: -2119.20436878 Eh
Zero-point correction 0.154797 Eh
Thermal correction to Energy 0.171193 Eh
Thermal correction to Enthalpy 0.172137 Eh
Thermal correction to Gibbs Free Energy 0.109069 Eh
Sum of electronic and zero-point Energies -2119.049571 Eh
Sum of electronic and thermal Energies -2119.033176 Eh
Sum of electronic and thermal Enthalpies -2119.032231 Eh
Sum of electronic and thermal Free Energies -2119.095300 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8943 0.5621 -0.4059 1.1316

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.4061 -105.6327 -117.7891 0.9207 6.1619 6.4815

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