GENERAL INFO

Title: 000216844
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126075
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H23Cl2N2O5PS
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: -2576.36027988 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3515 -3.4673 -6.1314 7.4260

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.4036 -160.4349 -179.0796 -11.3918 8.0583 6.1471

JOB |

Energies

Energy Value Units
SCF Done: -2576.36019119 Eh
Zero-point correction 0.350372 Eh
Thermal correction to Energy 0.378459 Eh
Thermal correction to Enthalpy 0.379403 Eh
Thermal correction to Gibbs Free Energy 0.282755 Eh
Sum of electronic and zero-point Energies -2576.009819 Eh
Sum of electronic and thermal Energies -2575.981732 Eh
Sum of electronic and thermal Enthalpies -2575.980788 Eh
Sum of electronic and thermal Free Energies -2576.077436 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6258 4.3934 5.3810 7.4264

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.5142 -156.4197 -181.5590 8.5856 -10.0175 4.3804

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