GENERAL INFO

Title: 000124098
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91005
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 26 Cl 1 N 3 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: -1796.71889806 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1477 -2.7628 -3.7784 6.2540

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.0160 -140.2382 -156.9031 16.2535 4.6308 2.3687

JOB |

Energies

Energy Value Units
SCF Done: -1796.71884626 Eh
Zero-point correction 0.402429 Eh
Thermal correction to Energy 0.428265 Eh
Thermal correction to Enthalpy 0.429209 Eh
Thermal correction to Gibbs Free Energy 0.343520 Eh
Sum of electronic and zero-point Energies -1796.316417 Eh
Sum of electronic and thermal Energies -1796.290581 Eh
Sum of electronic and thermal Enthalpies -1796.289637 Eh
Sum of electronic and thermal Free Energies -1796.375326 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2468 3.6814 2.7416 6.2533

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.5815 -141.0986 -157.7613 -16.4937 1.5566 -3.7355

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