GENERAL INFO

Title: 000155648
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95913
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 13 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: -2349.93004038 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1067 -0.7629 2.8166 3.1209

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.9035 -129.7556 -149.5242 5.1591 1.6864 -6.7335

JOB |

Energies

Energy Value Units
SCF Done: -2349.92985236 Eh
Zero-point correction 0.234454 Eh
Thermal correction to Energy 0.253708 Eh
Thermal correction to Enthalpy 0.254652 Eh
Thermal correction to Gibbs Free Energy 0.184432 Eh
Sum of electronic and zero-point Energies -2349.695398 Eh
Sum of electronic and thermal Energies -2349.676145 Eh
Sum of electronic and thermal Enthalpies -2349.675200 Eh
Sum of electronic and thermal Free Energies -2349.745421 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4534 -1.4453 -1.2765 3.1205

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.9813 -130.8941 -146.2890 0.3034 -1.7493 -10.0904

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