GENERAL INFO

Title: 000182119
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118401
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 15 Cl 2 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: -2387.17220653 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6562 1.8506 -2.7025 3.6703

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.2754 -145.1048 -142.3808 0.0310 -10.8499 -7.1983

JOB |

Energies

Energy Value Units
SCF Done: -2387.17208157 Eh
Zero-point correction 0.244448 Eh
Thermal correction to Energy 0.266862 Eh
Thermal correction to Enthalpy 0.267806 Eh
Thermal correction to Gibbs Free Energy 0.185784 Eh
Sum of electronic and zero-point Energies -2386.927633 Eh
Sum of electronic and thermal Energies -2386.905219 Eh
Sum of electronic and thermal Enthalpies -2386.904275 Eh
Sum of electronic and thermal Free Energies -2386.986298 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9553 -1.6918 2.6045 3.6700

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.6615 -144.0580 -141.3063 0.9358 9.4006 -8.8699

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