GENERAL INFO

Title: 000155647
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95914
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: -2310.67414357 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0738 1.1807 2.5603 4.1710

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.1323 -123.7469 -141.4578 -4.8202 -4.6428 -1.5035

JOB |

Energies

Energy Value Units
SCF Done: -2310.67420054 Eh
Zero-point correction 0.206506 Eh
Thermal correction to Energy 0.225383 Eh
Thermal correction to Enthalpy 0.226327 Eh
Thermal correction to Gibbs Free Energy 0.155771 Eh
Sum of electronic and zero-point Energies -2310.467694 Eh
Sum of electronic and thermal Energies -2310.448818 Eh
Sum of electronic and thermal Enthalpies -2310.447874 Eh
Sum of electronic and thermal Free Energies -2310.518430 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4732 -0.0438 -2.3103 4.1717

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.5114 -125.8958 -141.7455 6.6096 -6.9474 -0.9817

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