GENERAL INFO

Title: 000009298
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6148
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -2653.70571409 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9038 -0.0813 0.1520 2.9089

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.8800 -117.4655 -137.1317 5.0474 0.6119 2.8328

JOB |

Energies

Energy Value Units
SCF Done: -2653.70573733 Eh
Zero-point correction 0.148752 Eh
Thermal correction to Energy 0.167931 Eh
Thermal correction to Enthalpy 0.168875 Eh
Thermal correction to Gibbs Free Energy 0.096477 Eh
Sum of electronic and zero-point Energies -2653.556986 Eh
Sum of electronic and thermal Energies -2653.537807 Eh
Sum of electronic and thermal Enthalpies -2653.536862 Eh
Sum of electronic and thermal Free Energies -2653.609260 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8884 -0.2517 -0.2418 2.9094

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.1941 -116.0162 -137.4716 -4.6866 -0.7381 0.3368

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