GENERAL INFO

Title: 000090121
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57568
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 16 Cl 1 O 2 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: -2175.56041130 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4232 0.1128 -2.1309 3.2288

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.7447 -132.9820 -135.8174 -16.3147 -3.9808 8.3969

JOB |

Energies

Energy Value Units
SCF Done: -2175.56029917 Eh
Zero-point correction 0.249289 Eh
Thermal correction to Energy 0.270513 Eh
Thermal correction to Enthalpy 0.271457 Eh
Thermal correction to Gibbs Free Energy 0.192810 Eh
Sum of electronic and zero-point Energies -2175.311010 Eh
Sum of electronic and thermal Energies -2175.289786 Eh
Sum of electronic and thermal Enthalpies -2175.288842 Eh
Sum of electronic and thermal Free Energies -2175.367489 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4317 0.0442 -2.1235 3.2286

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.9436 -130.7127 -136.1510 -17.6328 4.0862 -8.0639

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