GENERAL INFO

Title: 000198191
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120498
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 16 Cl 1 O 3 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: -1852.71827442 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9477 0.9779 3.9908 4.2167

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.3141 -123.9842 -121.0082 11.7995 0.7447 -7.9331

JOB |

Energies

Energy Value Units
SCF Done: -1852.71824169 Eh
Zero-point correction 0.251150 Eh
Thermal correction to Energy 0.271801 Eh
Thermal correction to Enthalpy 0.272745 Eh
Thermal correction to Gibbs Free Energy 0.197843 Eh
Sum of electronic and zero-point Energies -1852.467091 Eh
Sum of electronic and thermal Energies -1852.446441 Eh
Sum of electronic and thermal Enthalpies -1852.445496 Eh
Sum of electronic and thermal Free Energies -1852.520398 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5239 0.4853 -3.9024 4.2174

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.2606 -111.9250 -125.9452 -5.3736 -5.8960 -4.1959

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