GENERAL INFO

Title: 000190174
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116597
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 6 Cl 1 O 1 P 1 S 2
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: -1980.23268665 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0424 5.4134 0.5555 5.4420

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.2886 -112.9203 -105.6166 0.0331 1.1944 -2.6584

JOB |

Energies

Energy Value Units
SCF Done: -1980.23269644 Eh
Zero-point correction 0.117921 Eh
Thermal correction to Energy 0.131138 Eh
Thermal correction to Enthalpy 0.132083 Eh
Thermal correction to Gibbs Free Energy 0.075106 Eh
Sum of electronic and zero-point Energies -1980.114775 Eh
Sum of electronic and thermal Energies -1980.101558 Eh
Sum of electronic and thermal Enthalpies -1980.100614 Eh
Sum of electronic and thermal Free Energies -1980.157590 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0016 -5.1419 -1.7824 5.4420

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.2360 -111.0724 -106.3325 0.0479 0.0185 -2.6417

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