GENERAL INFO

Title: 000040785
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27846
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: -2310.67226469 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0936 -0.7221 2.7019 3.0029

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.8042 -123.1213 -143.0257 1.4154 3.4323 -5.9485

JOB |

Energies

Energy Value Units
SCF Done: -2310.67231006 Eh
Zero-point correction 0.206837 Eh
Thermal correction to Energy 0.226414 Eh
Thermal correction to Enthalpy 0.227359 Eh
Thermal correction to Gibbs Free Energy 0.155075 Eh
Sum of electronic and zero-point Energies -2310.465474 Eh
Sum of electronic and thermal Energies -2310.445896 Eh
Sum of electronic and thermal Enthalpies -2310.444951 Eh
Sum of electronic and thermal Free Energies -2310.517235 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3684 -1.6921 -0.7380 3.0029

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.8782 -132.0627 -134.8060 1.1423 -3.0833 -11.1006

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