GENERAL INFO

Title: 000087717
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55730
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 15 Cl 2 O 2 P 1 S 2
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: -2634.94347046 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7588 1.5034 0.3674 3.1632

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.7258 -133.0415 -153.9134 0.8434 -0.9442 -0.1512

JOB |

Energies

Energy Value Units
SCF Done: -2634.94318753 Eh
Zero-point correction 0.240325 Eh
Thermal correction to Energy 0.262540 Eh
Thermal correction to Enthalpy 0.263485 Eh
Thermal correction to Gibbs Free Energy 0.184639 Eh
Sum of electronic and zero-point Energies -2634.702863 Eh
Sum of electronic and thermal Energies -2634.680647 Eh
Sum of electronic and thermal Enthalpies -2634.679703 Eh
Sum of electronic and thermal Free Energies -2634.758548 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8365 -1.0434 0.9339 3.1633

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.2508 -136.3611 -150.6960 0.7583 -0.1396 -7.8512

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