GENERAL INFO

Title: 000248422
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150567
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H14Cl2NO2PS
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: -2138.81223756 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9478 1.9980 -5.2341 6.3306

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.7569 -131.1993 -119.9520 -3.0928 12.6121 3.5489

JOB |

Energies

Energy Value Units
SCF Done: -2138.81228365 Eh
Zero-point correction 0.213520 Eh
Thermal correction to Energy 0.230743 Eh
Thermal correction to Enthalpy 0.231687 Eh
Thermal correction to Gibbs Free Energy 0.165740 Eh
Sum of electronic and zero-point Energies -2138.598764 Eh
Sum of electronic and thermal Energies -2138.581541 Eh
Sum of electronic and thermal Enthalpies -2138.580597 Eh
Sum of electronic and thermal Free Energies -2138.646544 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4093 0.8319 -5.2695 6.3312

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.5741 -131.1526 -115.8575 6.4685 10.5454 9.1097

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