GENERAL INFO

Title: 000007328
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4518
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 13 Cl 2 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: -2272.84852147 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7941 1.2767 0.7395 3.1597

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.8968 -112.5435 -138.6302 0.5143 -0.3041 2.2320

JOB |

Energies

Energy Value Units
SCF Done: -2272.84851383 Eh
Zero-point correction 0.214544 Eh
Thermal correction to Energy 0.234981 Eh
Thermal correction to Enthalpy 0.235925 Eh
Thermal correction to Gibbs Free Energy 0.160529 Eh
Sum of electronic and zero-point Energies -2272.633969 Eh
Sum of electronic and thermal Energies -2272.613533 Eh
Sum of electronic and thermal Enthalpies -2272.612588 Eh
Sum of electronic and thermal Free Energies -2272.687985 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7762 1.3468 -0.6805 3.1598

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.5141 -112.1024 -138.5714 -0.7427 0.1095 -1.3515

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