GENERAL INFO

Title: 000246856
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151396
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H22Cl2N2O2S
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: -2161.58020334 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8224 -1.4906 -0.7923 2.4841

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.0874 -170.0851 -149.8388 9.3733 -2.9046 0.7446

JOB |

Energies

Energy Value Units
SCF Done: -2161.58019693 Eh
Zero-point correction 0.352009 Eh
Thermal correction to Energy 0.377294 Eh
Thermal correction to Enthalpy 0.378238 Eh
Thermal correction to Gibbs Free Energy 0.289297 Eh
Sum of electronic and zero-point Energies -2161.228188 Eh
Sum of electronic and thermal Energies -2161.202903 Eh
Sum of electronic and thermal Enthalpies -2161.201959 Eh
Sum of electronic and thermal Free Energies -2161.290900 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8551 -1.3883 0.8974 2.4848

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.1801 -170.3517 -149.7140 -9.8238 -1.6464 0.9037

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