GENERAL INFO

Title: 000076611
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48687
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 15 Cl 2 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: -3032.91810125 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0930 -1.0822 1.1301 1.9086

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.3647 -157.1874 -161.3116 -5.7737 11.3602 -2.1986

JOB |

Energies

Energy Value Units
SCF Done: -3032.91813633 Eh
Zero-point correction 0.241088 Eh
Thermal correction to Energy 0.265282 Eh
Thermal correction to Enthalpy 0.266226 Eh
Thermal correction to Gibbs Free Energy 0.181852 Eh
Sum of electronic and zero-point Energies -3032.677048 Eh
Sum of electronic and thermal Energies -3032.652854 Eh
Sum of electronic and thermal Enthalpies -3032.651910 Eh
Sum of electronic and thermal Free Energies -3032.736284 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1857 1.1536 0.9542 1.9097

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.0215 -159.8099 -157.9928 -8.2179 -10.2236 0.3489

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