GENERAL INFO

Title: 000110755
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88870
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 18 Cl 3 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: -2697.78456776 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2837 1.2560 -1.6037 2.0567

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.1998 -133.1036 -143.3314 -7.4963 -2.7791 1.4397

JOB |

Energies

Energy Value Units
SCF Done: -2697.78434766 Eh
Zero-point correction 0.266338 Eh
Thermal correction to Energy 0.289559 Eh
Thermal correction to Enthalpy 0.290503 Eh
Thermal correction to Gibbs Free Energy 0.207183 Eh
Sum of electronic and zero-point Energies -2697.518010 Eh
Sum of electronic and thermal Energies -2697.494789 Eh
Sum of electronic and thermal Enthalpies -2697.493844 Eh
Sum of electronic and thermal Free Energies -2697.577165 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7319 1.0611 -1.6015 2.0558

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.6320 -129.8319 -143.0697 -6.1214 -1.8316 -0.0200

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