GENERAL INFO

Title: 000156727
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95399
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 17 Cl 2 O 3 P 1 S 2
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: -2901.53769994 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7521 0.1376 -0.3855 1.7993

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.5202 -171.7895 -169.4646 -2.4878 -21.2430 2.6845

JOB |

Energies

Energy Value Units
SCF Done: -2901.53752993 Eh
Zero-point correction 0.291956 Eh
Thermal correction to Energy 0.317314 Eh
Thermal correction to Enthalpy 0.318259 Eh
Thermal correction to Gibbs Free Energy 0.233001 Eh
Sum of electronic and zero-point Energies -2901.245574 Eh
Sum of electronic and thermal Energies -2901.220215 Eh
Sum of electronic and thermal Enthalpies -2901.219271 Eh
Sum of electronic and thermal Free Energies -2901.304529 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0471 -1.7900 0.1873 1.8004

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.3185 -172.5987 -164.5713 0.0023 -1.0281 21.1202

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