GENERAL INFO

Title: 000290398
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192362
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H17Cl2NO4S
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: -2177.93927899 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6276 -0.7573 4.5507 4.8920

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.8958 -154.2972 -161.3437 1.0347 -22.3290 9.5709

JOB |

Energies

Energy Value Units
SCF Done: -2177.93920993 Eh
Zero-point correction 0.285519 Eh
Thermal correction to Energy 0.308764 Eh
Thermal correction to Enthalpy 0.309708 Eh
Thermal correction to Gibbs Free Energy 0.226997 Eh
Sum of electronic and zero-point Energies -2177.653691 Eh
Sum of electronic and thermal Energies -2177.630446 Eh
Sum of electronic and thermal Enthalpies -2177.629501 Eh
Sum of electronic and thermal Free Energies -2177.712213 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0793 2.9687 3.2863 4.8925

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.4985 -164.5516 -146.0600 14.4153 20.3347 -5.9511

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