GENERAL INFO

Title: 000075774
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47848
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 Cl 1 O 4 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: -1887.36532410 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9719 0.4985 -3.6819 3.8405

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.8698 -117.6035 -125.0613 -0.8058 -3.6497 -4.7599

JOB |

Energies

Energy Value Units
SCF Done: -1887.36521214 Eh
Zero-point correction 0.202939 Eh
Thermal correction to Energy 0.223035 Eh
Thermal correction to Enthalpy 0.223979 Eh
Thermal correction to Gibbs Free Energy 0.150685 Eh
Sum of electronic and zero-point Energies -1887.162273 Eh
Sum of electronic and thermal Energies -1887.142177 Eh
Sum of electronic and thermal Enthalpies -1887.141233 Eh
Sum of electronic and thermal Free Energies -1887.214527 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6944 0.5070 -3.4090 3.8405

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.0539 -121.2710 -122.1513 -0.3541 2.2225 6.2937

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