GENERAL INFO

Title: 000074672
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41974
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 11 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: -2119.39045210 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6942 -0.2395 3.0380 4.7889

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.2844 -97.7491 -112.7238 5.0371 4.1989 -6.0918

JOB |

Energies

Energy Value Units
SCF Done: -2119.39039363 Eh
Zero-point correction 0.167515 Eh
Thermal correction to Energy 0.185571 Eh
Thermal correction to Enthalpy 0.186516 Eh
Thermal correction to Gibbs Free Energy 0.117159 Eh
Sum of electronic and zero-point Energies -2119.222879 Eh
Sum of electronic and thermal Energies -2119.204822 Eh
Sum of electronic and thermal Enthalpies -2119.203878 Eh
Sum of electronic and thermal Free Energies -2119.273235 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7316 -0.4494 -2.9681 4.7892

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.7060 -94.3528 -113.9618 -0.9992 -6.9694 -1.1673

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