GENERAL INFO

Title: 000087160
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57139
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 11 Cl 2 O 3 P 1 S 2
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: -2631.55017600 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1231 -4.3177 -0.0690 4.3200

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.7223 -144.5312 -130.5797 -6.7493 -2.0855 -5.0157

JOB |

Energies

Energy Value Units
SCF Done: -2631.55012797 Eh
Zero-point correction 0.186296 Eh
Thermal correction to Energy 0.207516 Eh
Thermal correction to Enthalpy 0.208460 Eh
Thermal correction to Gibbs Free Energy 0.131106 Eh
Sum of electronic and zero-point Energies -2631.363832 Eh
Sum of electronic and thermal Energies -2631.342612 Eh
Sum of electronic and thermal Enthalpies -2631.341668 Eh
Sum of electronic and thermal Free Energies -2631.419022 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0658 4.0547 -1.4886 4.3198

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.1917 -143.3744 -128.4190 5.4883 -0.5494 -0.8457

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