GENERAL INFO

Title: 000124099
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91053
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 26 Cl 1 N 3 O 4 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: -1946.87045720 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5787 10.6235 5.5907 12.1082

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.1670 -139.8391 -172.8121 -1.8082 -3.2601 15.6923

JOB |

Energies

Energy Value Units
SCF Done: -1946.87043160 Eh
Zero-point correction 0.409296 Eh
Thermal correction to Energy 0.438730 Eh
Thermal correction to Enthalpy 0.439674 Eh
Thermal correction to Gibbs Free Energy 0.344476 Eh
Sum of electronic and zero-point Energies -1946.461136 Eh
Sum of electronic and thermal Energies -1946.431701 Eh
Sum of electronic and thermal Enthalpies -1946.430757 Eh
Sum of electronic and thermal Free Energies -1946.525956 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7249 10.0144 6.2378 12.1088

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.9305 -143.7793 -170.4792 -1.0765 -6.2904 16.5700

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