GENERAL INFO

Title: 000074673
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41959
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 8 Cl 3 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: -2501.47651999 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8770 0.5797 2.2138 3.6761

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.0448 -101.2629 -115.5043 5.2399 2.0537 3.3121

JOB |

Energies

Energy Value Units
SCF Done: -2501.47655959 Eh
Zero-point correction 0.124662 Eh
Thermal correction to Energy 0.141765 Eh
Thermal correction to Enthalpy 0.142709 Eh
Thermal correction to Gibbs Free Energy 0.076272 Eh
Sum of electronic and zero-point Energies -2501.351898 Eh
Sum of electronic and thermal Energies -2501.334795 Eh
Sum of electronic and thermal Enthalpies -2501.333851 Eh
Sum of electronic and thermal Free Energies -2501.400288 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9490 1.5302 1.5721 3.6755

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.0814 -102.2151 -114.3692 5.3750 -0.2578 -4.1405

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