GENERAL INFO

Title: 000030859
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20600
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 15 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: -2710.07873459 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5582 -1.1429 -0.2552 1.2973

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.2744 -137.6175 -157.9204 12.0608 5.9322 2.0391

JOB |

Energies

Energy Value Units
SCF Done: -2710.07861354 Eh
Zero-point correction 0.242883 Eh
Thermal correction to Energy 0.266698 Eh
Thermal correction to Enthalpy 0.267643 Eh
Thermal correction to Gibbs Free Energy 0.184550 Eh
Sum of electronic and zero-point Energies -2709.835731 Eh
Sum of electronic and thermal Energies -2709.811915 Eh
Sum of electronic and thermal Enthalpies -2709.810971 Eh
Sum of electronic and thermal Free Energies -2709.894064 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6713 -1.1100 0.0434 1.2980

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.8832 -134.8058 -157.9600 -14.0535 4.1915 1.3258

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