GENERAL INFO

Title: 000074131
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42772
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 13 Cl 2 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: -2197.71516479 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5282 1.4588 -2.3325 3.7364

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.4542 -113.8817 -131.3542 -1.1917 4.5485 0.8948

JOB |

Energies

Energy Value Units
SCF Done: -2197.71519662 Eh
Zero-point correction 0.210829 Eh
Thermal correction to Energy 0.230019 Eh
Thermal correction to Enthalpy 0.230963 Eh
Thermal correction to Gibbs Free Energy 0.159237 Eh
Sum of electronic and zero-point Energies -2197.504367 Eh
Sum of electronic and thermal Energies -2197.485178 Eh
Sum of electronic and thermal Enthalpies -2197.484234 Eh
Sum of electronic and thermal Free Energies -2197.555959 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3354 2.2009 -1.9165 3.7378

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.7961 -113.4588 -130.4557 -0.6985 4.3018 1.8161

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