GENERAL INFO

Title: 000090627
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65214
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 18 Cl 1 O 1 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: -2139.67958829 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1858 -0.7954 2.9044 5.1565

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.7403 -122.9009 -142.7781 -0.2756 -2.6475 2.5000

JOB |

Energies

Energy Value Units
SCF Done: -2139.67955419 Eh
Zero-point correction 0.273284 Eh
Thermal correction to Energy 0.294648 Eh
Thermal correction to Enthalpy 0.295592 Eh
Thermal correction to Gibbs Free Energy 0.219431 Eh
Sum of electronic and zero-point Energies -2139.406270 Eh
Sum of electronic and thermal Energies -2139.384906 Eh
Sum of electronic and thermal Enthalpies -2139.383962 Eh
Sum of electronic and thermal Free Energies -2139.460123 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2869 1.1165 2.6400 5.1569

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.7715 -123.1498 -141.8451 0.5295 2.6799 -3.6460

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