GENERAL INFO

Title: 000244933
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148845
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H17Cl2NO2S
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: -2027.78455212 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4890 0.5822 -0.5248 1.6827

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.7145 -140.0408 -141.6887 -0.8084 -6.8704 -7.3948

JOB |

Energies

Energy Value Units
SCF Done: -2027.78451508 Eh
Zero-point correction 0.278994 Eh
Thermal correction to Energy 0.300417 Eh
Thermal correction to Enthalpy 0.301361 Eh
Thermal correction to Gibbs Free Energy 0.222871 Eh
Sum of electronic and zero-point Energies -2027.505521 Eh
Sum of electronic and thermal Energies -2027.484099 Eh
Sum of electronic and thermal Enthalpies -2027.483154 Eh
Sum of electronic and thermal Free Energies -2027.561644 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4625 -0.2478 0.7938 1.6824

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.7665 -149.0788 -133.7248 2.5335 4.5108 -1.9161

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