GENERAL INFO

Title: 000155646
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95915
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 11 Cl 2 O 2 P 1 S 1
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: -2310.67043094 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1870 -0.4834 3.3195 4.6271

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.4970 -118.0256 -140.2614 -8.1680 -1.2068 5.0985

JOB |

Energies

Energy Value Units
SCF Done: -2310.67045000 Eh
Zero-point correction 0.206632 Eh
Thermal correction to Energy 0.225426 Eh
Thermal correction to Enthalpy 0.226370 Eh
Thermal correction to Gibbs Free Energy 0.155447 Eh
Sum of electronic and zero-point Energies -2310.463818 Eh
Sum of electronic and thermal Energies -2310.445024 Eh
Sum of electronic and thermal Enthalpies -2310.444080 Eh
Sum of electronic and thermal Free Energies -2310.515003 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6206 -0.1990 -2.8727 4.6261

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.4649 -119.7735 -139.2658 10.9788 -1.3712 4.7721

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