GENERAL INFO

Title: 000155642
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95919
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: -2310.66858279 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0869 -0.8287 -0.3154 1.4027

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.0221 -123.6228 -134.5061 9.3305 -15.2682 -3.8465

JOB |

Energies

Energy Value Units
SCF Done: -2310.66844999 Eh
Zero-point correction 0.206874 Eh
Thermal correction to Energy 0.226457 Eh
Thermal correction to Enthalpy 0.227401 Eh
Thermal correction to Gibbs Free Energy 0.154537 Eh
Sum of electronic and zero-point Energies -2310.461576 Eh
Sum of electronic and thermal Energies -2310.441993 Eh
Sum of electronic and thermal Enthalpies -2310.441049 Eh
Sum of electronic and thermal Free Energies -2310.513913 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2040 -0.4673 -0.5389 1.3995

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.9831 -123.3748 -136.4398 15.2040 -7.0242 7.3539

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