GENERAL INFO

Title: 000009477
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6038
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 Cl 3 O 2 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: -2657.08937977 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8714 -0.1517 -1.6804 3.3304

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.3547 -128.8014 -143.4235 3.8419 6.1262 -0.6998

JOB |

Energies

Energy Value Units
SCF Done: -2657.08926159 Eh
Zero-point correction 0.201033 Eh
Thermal correction to Energy 0.221595 Eh
Thermal correction to Enthalpy 0.222539 Eh
Thermal correction to Gibbs Free Energy 0.146502 Eh
Sum of electronic and zero-point Energies -2656.888228 Eh
Sum of electronic and thermal Energies -2656.867667 Eh
Sum of electronic and thermal Enthalpies -2656.866723 Eh
Sum of electronic and thermal Free Energies -2656.942759 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7648 1.0916 -1.4986 3.3289

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.7916 -127.8265 -142.4124 4.8278 -5.6944 2.8359

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