GENERAL INFO

Title: 000118538
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93055
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: -2697.77572375 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8842 2.1439 2.0873 4.1559

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.2858 -127.1549 -147.6366 2.1708 4.1185 -11.7741

JOB |

Energies

Energy Value Units
SCF Done: -2697.77569462 Eh
Zero-point correction 0.267106 Eh
Thermal correction to Energy 0.290055 Eh
Thermal correction to Enthalpy 0.290999 Eh
Thermal correction to Gibbs Free Energy 0.209146 Eh
Sum of electronic and zero-point Energies -2697.508589 Eh
Sum of electronic and thermal Energies -2697.485640 Eh
Sum of electronic and thermal Enthalpies -2697.484696 Eh
Sum of electronic and thermal Free Energies -2697.566548 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3819 -3.8210 0.8682 4.1550

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.2249 -131.9504 -145.3517 0.5759 -14.1425 4.5124

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