GENERAL INFO

Title: 000150262
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100062
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 18 Cl 2 N 2 O 2 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: -1892.59893818 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0176 -2.4735 3.7511 4.4933

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.5125 -133.9728 -118.8864 10.0181 -20.9279 -2.7029

JOB |

Energies

Energy Value Units
SCF Done: -1892.59889352 Eh
Zero-point correction 0.261851 Eh
Thermal correction to Energy 0.282533 Eh
Thermal correction to Enthalpy 0.283477 Eh
Thermal correction to Gibbs Free Energy 0.206410 Eh
Sum of electronic and zero-point Energies -1892.337043 Eh
Sum of electronic and thermal Energies -1892.316360 Eh
Sum of electronic and thermal Enthalpies -1892.315416 Eh
Sum of electronic and thermal Free Energies -1892.392484 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4119 1.7083 4.1356 4.4935

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.2878 -134.8197 -114.3201 6.2743 22.4050 -0.3205

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