GENERAL INFO

Title: 000185058
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111621
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 10 Cl 1 O 3 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: -1734.96541747 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9838 -1.3545 -2.5759 3.5221

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.1808 -93.6987 -111.9767 -0.1851 0.3968 4.8880

JOB |

Energies

Energy Value Units
SCF Done: -1734.96542143 Eh
Zero-point correction 0.167186 Eh
Thermal correction to Energy 0.183674 Eh
Thermal correction to Enthalpy 0.184619 Eh
Thermal correction to Gibbs Free Energy 0.120352 Eh
Sum of electronic and zero-point Energies -1734.798235 Eh
Sum of electronic and thermal Energies -1734.781747 Eh
Sum of electronic and thermal Enthalpies -1734.780803 Eh
Sum of electronic and thermal Free Energies -1734.845070 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8732 2.0704 2.1478 3.5226

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.0043 -92.9799 -112.3315 -1.1826 -1.9317 -2.6437

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