GENERAL INFO

Title: 000018127
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15716
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 14 Cl 1 O 1 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: -2061.17523379 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8576 -1.5425 -3.1061 5.1873

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.5713 -108.9330 -129.7638 0.9314 4.4577 0.9012

JOB |

Energies

Energy Value Units
SCF Done: -2061.17534291 Eh
Zero-point correction 0.217924 Eh
Thermal correction to Energy 0.236520 Eh
Thermal correction to Enthalpy 0.237464 Eh
Thermal correction to Gibbs Free Energy 0.167891 Eh
Sum of electronic and zero-point Energies -2060.957418 Eh
Sum of electronic and thermal Energies -2060.938823 Eh
Sum of electronic and thermal Enthalpies -2060.937879 Eh
Sum of electronic and thermal Free Energies -2061.007452 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9364 2.0240 2.7045 5.1872

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.2936 -109.1027 -128.7893 -2.2922 -4.3778 -2.9713

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