GENERAL INFO

Title: 000186193
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110934
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 16 Cl 1 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: -2175.56912425 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2434 -1.5267 -2.8668 4.5901

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.5511 -125.3938 -138.1601 -1.8127 11.5891 -5.3493

JOB |

Energies

Energy Value Units
SCF Done: -2175.56916387 Eh
Zero-point correction 0.249460 Eh
Thermal correction to Energy 0.269839 Eh
Thermal correction to Enthalpy 0.270783 Eh
Thermal correction to Gibbs Free Energy 0.196581 Eh
Sum of electronic and zero-point Energies -2175.319704 Eh
Sum of electronic and thermal Energies -2175.299325 Eh
Sum of electronic and thermal Enthalpies -2175.298380 Eh
Sum of electronic and thermal Free Energies -2175.372583 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9305 -1.0456 3.3745 4.5900

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.7912 -129.0219 -127.6038 -3.9431 9.3392 9.6583

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