GENERAL INFO

Title: 000181112
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106358
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 14 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: -2136.30737629 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9280 -2.2121 -1.4420 3.2696

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.8771 -112.3217 -132.1802 -2.4637 -4.4824 3.4869

JOB |

Energies

Energy Value Units
SCF Done: -2136.30733929 Eh
Zero-point correction 0.220563 Eh
Thermal correction to Energy 0.240678 Eh
Thermal correction to Enthalpy 0.241623 Eh
Thermal correction to Gibbs Free Energy 0.167252 Eh
Sum of electronic and zero-point Energies -2136.086776 Eh
Sum of electronic and thermal Energies -2136.066661 Eh
Sum of electronic and thermal Enthalpies -2136.065717 Eh
Sum of electronic and thermal Free Energies -2136.140087 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0842 2.2959 1.0417 3.2711

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.7695 -112.0678 -132.3847 3.8415 4.3399 0.6218

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