GENERAL INFO

Title: 000169808
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102689
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: -2770.04376240 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2183 1.0402 2.9104 5.2294

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.1132 -133.3573 -152.4816 -4.0022 -3.3867 -0.8177

JOB |

Energies

Energy Value Units
SCF Done: -2770.04374939 Eh
Zero-point correction 0.197086 Eh
Thermal correction to Energy 0.217175 Eh
Thermal correction to Enthalpy 0.218120 Eh
Thermal correction to Gibbs Free Energy 0.145196 Eh
Sum of electronic and zero-point Energies -2769.846663 Eh
Sum of electronic and thermal Energies -2769.826574 Eh
Sum of electronic and thermal Enthalpies -2769.825630 Eh
Sum of electronic and thermal Free Energies -2769.898553 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5170 0.1585 2.6320 5.2302

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.3799 -135.0641 -151.1730 -5.4272 7.6659 -3.4256

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