GENERAL INFO

Title: 000174594
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107341
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 10 Cl 3 O 2 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: -2770.04310588 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0790 1.2232 0.8993 1.8626

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.0169 -143.5146 -155.1377 8.0810 -6.8816 -4.4533

JOB |

Energies

Energy Value Units
SCF Done: -2770.04318936 Eh
Zero-point correction 0.197092 Eh
Thermal correction to Energy 0.218041 Eh
Thermal correction to Enthalpy 0.218986 Eh
Thermal correction to Gibbs Free Energy 0.143740 Eh
Sum of electronic and zero-point Energies -2769.846098 Eh
Sum of electronic and thermal Energies -2769.825148 Eh
Sum of electronic and thermal Enthalpies -2769.824204 Eh
Sum of electronic and thermal Free Energies -2769.899450 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1100 0.8864 -1.2059 1.8633

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.3586 -141.6172 -156.3511 -10.1199 -4.3609 0.5870

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