GENERAL INFO

Title: 000013081
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10288
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 16 Cl 1 O 2 P 1 S 3
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: -2573.54359318 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3295 -0.7607 2.3060 2.4504

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.8761 -144.6194 -146.3485 -9.6494 4.8420 0.2995

JOB |

Energies

Energy Value Units
SCF Done: -2573.54353921 Eh
Zero-point correction 0.250486 Eh
Thermal correction to Energy 0.273583 Eh
Thermal correction to Enthalpy 0.274527 Eh
Thermal correction to Gibbs Free Energy 0.191142 Eh
Sum of electronic and zero-point Energies -2573.293054 Eh
Sum of electronic and thermal Energies -2573.269957 Eh
Sum of electronic and thermal Enthalpies -2573.269013 Eh
Sum of electronic and thermal Free Energies -2573.352397 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2782 1.1813 2.1277 2.4495

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.3508 -149.0644 -144.7205 -8.8725 -2.8503 0.6810

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