GENERAL INFO

Title: 000197876
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120660
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 Cl 2 I 1 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: -2283.66809189 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0466 0.1770 0.3894 3.0765

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.0253 -136.5539 -158.5177 4.5097 0.8029 2.0399

JOB |

Energies

Energy Value Units
SCF Done: -2283.66799752 Eh
Zero-point correction 0.203932 Eh
Thermal correction to Energy 0.226142 Eh
Thermal correction to Enthalpy 0.227086 Eh
Thermal correction to Gibbs Free Energy 0.145359 Eh
Sum of electronic and zero-point Energies -2283.464065 Eh
Sum of electronic and thermal Energies -2283.441856 Eh
Sum of electronic and thermal Enthalpies -2283.440912 Eh
Sum of electronic and thermal Free Energies -2283.522639 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0400 0.3182 -0.3525 3.0769

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.4131 -136.0026 -158.6029 -5.1521 1.0710 -0.8274

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