GENERAL INFO

Title: 000116442
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93558
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 12 Cl 1 O 2 P 1 S 3
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: -2495.02260967 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8311 1.9868 -1.2090 4.4818

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.5316 -122.0053 -135.1909 -2.7284 4.2922 -2.2375

JOB |

Energies

Energy Value Units
SCF Done: -2495.02249097 Eh
Zero-point correction 0.194466 Eh
Thermal correction to Energy 0.214868 Eh
Thermal correction to Enthalpy 0.215812 Eh
Thermal correction to Gibbs Free Energy 0.139840 Eh
Sum of electronic and zero-point Energies -2494.828025 Eh
Sum of electronic and thermal Energies -2494.807623 Eh
Sum of electronic and thermal Enthalpies -2494.806678 Eh
Sum of electronic and thermal Free Energies -2494.882651 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9376 -0.0212 2.1421 4.4826

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.1529 -134.1078 -122.3485 -3.8890 -3.0913 -3.2372

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