GENERAL INFO

Title: 000107668
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84834
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 17 Cl 2 O 3 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: -2351.34630765 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1276 0.7597 1.4179 2.6673

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.1536 -143.4729 -139.4023 -0.9007 -3.7285 9.8722

JOB |

Energies

Energy Value Units
SCF Done: -2351.34631996 Eh
Zero-point correction 0.269291 Eh
Thermal correction to Energy 0.292648 Eh
Thermal correction to Enthalpy 0.293592 Eh
Thermal correction to Gibbs Free Energy 0.210584 Eh
Sum of electronic and zero-point Energies -2351.077029 Eh
Sum of electronic and thermal Energies -2351.053672 Eh
Sum of electronic and thermal Enthalpies -2351.052728 Eh
Sum of electronic and thermal Free Energies -2351.135736 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2997 1.0168 0.8913 2.6678

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.9163 -132.4034 -150.2706 -4.1651 -1.0506 5.2683

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