GENERAL INFO

Title: 000074748
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41898
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 16 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: -2100.43297339 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1826 -2.2073 -3.0345 4.9203

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.1686 -115.1292 -136.3174 -0.7741 5.2481 -0.0733

JOB |

Energies

Energy Value Units
SCF Done: -2100.43296844 Eh
Zero-point correction 0.244841 Eh
Thermal correction to Energy 0.265361 Eh
Thermal correction to Enthalpy 0.266305 Eh
Thermal correction to Gibbs Free Energy 0.190515 Eh
Sum of electronic and zero-point Energies -2100.188128 Eh
Sum of electronic and thermal Energies -2100.167608 Eh
Sum of electronic and thermal Enthalpies -2100.166664 Eh
Sum of electronic and thermal Free Energies -2100.242453 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2691 2.5881 2.6115 4.9199

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.4412 -115.2297 -135.2646 -0.1708 -5.2508 -3.0983

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