GENERAL INFO

Title: 000155643
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95918
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 12 Cl 1 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: -1851.29386174 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2683 -0.2849 0.7970 0.8879

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.0647 -110.1554 -125.8779 -4.1326 12.4837 -3.2649

JOB |

Energies

Energy Value Units
SCF Done: -1851.29378112 Eh
Zero-point correction 0.216583 Eh
Thermal correction to Energy 0.234832 Eh
Thermal correction to Enthalpy 0.235776 Eh
Thermal correction to Gibbs Free Energy 0.166759 Eh
Sum of electronic and zero-point Energies -1851.077198 Eh
Sum of electronic and thermal Energies -1851.058949 Eh
Sum of electronic and thermal Enthalpies -1851.058005 Eh
Sum of electronic and thermal Free Energies -1851.127022 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0564 -0.7373 -0.4924 0.8884

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.5914 -119.3512 -125.0561 7.9376 2.7566 -9.7932

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