GENERAL INFO

Title: 000042921
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29651
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 20 Cl 1 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: -2481.42101711 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4879 -0.5692 2.6927 4.4430

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.8286 -171.2414 -168.5572 -11.8638 7.2738 -7.6682

JOB |

Energies

Energy Value Units
SCF Done: -2481.42095085 Eh
Zero-point correction 0.330870 Eh
Thermal correction to Energy 0.357449 Eh
Thermal correction to Enthalpy 0.358393 Eh
Thermal correction to Gibbs Free Energy 0.266837 Eh
Sum of electronic and zero-point Energies -2481.090081 Eh
Sum of electronic and thermal Energies -2481.063502 Eh
Sum of electronic and thermal Enthalpies -2481.062557 Eh
Sum of electronic and thermal Free Energies -2481.154114 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6461 1.5549 2.0091 4.4439

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.1575 -166.7858 -175.2972 -12.7765 -0.7528 4.5607

Report data Creative Commons License
This HTML file Creative Commons License