GENERAL INFO

Title: 000203019
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120964
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 14 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: -1813.47060498 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5277 1.5973 0.5110 1.7581

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.4163 -101.9729 -127.3891 -2.8913 1.3190 1.4565

JOB |

Energies

Energy Value Units
SCF Done: -1813.47043510 Eh
Zero-point correction 0.224106 Eh
Thermal correction to Energy 0.242409 Eh
Thermal correction to Enthalpy 0.243353 Eh
Thermal correction to Gibbs Free Energy 0.173454 Eh
Sum of electronic and zero-point Energies -1813.246329 Eh
Sum of electronic and thermal Energies -1813.228026 Eh
Sum of electronic and thermal Enthalpies -1813.227082 Eh
Sum of electronic and thermal Free Energies -1813.296981 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7660 -1.5198 -0.4425 1.7585

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.6183 -100.3840 -127.3552 3.6208 -1.4314 0.4744

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