GENERAL INFO

Title: 000076818
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48512
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: -1734.94557277 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3220 -2.1871 -3.1065 3.8128

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.6521 -100.9790 -104.4617 6.4833 12.3454 -0.8009

JOB |

Energies

Energy Value Units
SCF Done: -1734.94555748 Eh
Zero-point correction 0.166865 Eh
Thermal correction to Energy 0.183085 Eh
Thermal correction to Enthalpy 0.184029 Eh
Thermal correction to Gibbs Free Energy 0.119568 Eh
Sum of electronic and zero-point Energies -1734.778693 Eh
Sum of electronic and thermal Energies -1734.762473 Eh
Sum of electronic and thermal Enthalpies -1734.761529 Eh
Sum of electronic and thermal Free Energies -1734.825989 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0422 0.7917 -3.7293 3.8127

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.0028 -100.8103 -103.2320 -0.0584 -12.9320 -2.8289

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