GENERAL INFO

Title: 000153313
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98309
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 10 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: -2730.99425640 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3171 0.6379 3.5337 3.8247

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.5822 -138.6185 -142.8009 -3.3158 2.0077 7.1057

JOB |

Energies

Energy Value Units
SCF Done: -2730.99429344 Eh
Zero-point correction 0.180789 Eh
Thermal correction to Energy 0.202311 Eh
Thermal correction to Enthalpy 0.203256 Eh
Thermal correction to Gibbs Free Energy 0.125585 Eh
Sum of electronic and zero-point Energies -2730.813504 Eh
Sum of electronic and thermal Energies -2730.791982 Eh
Sum of electronic and thermal Enthalpies -2730.791038 Eh
Sum of electronic and thermal Free Energies -2730.868708 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9907 0.7248 -3.6225 3.8248

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.9704 -137.5094 -141.7055 4.3645 3.9977 -6.4600

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