GENERAL INFO

Title: 000133076
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68576
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 28 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: -2024.13630912 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7452 2.8370 1.9062 5.0703

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.8460 -168.8385 -172.1848 40.2318 -31.6594 -11.9822

JOB |

Energies

Energy Value Units
SCF Done: -2024.13626107 Eh
Zero-point correction 0.444287 Eh
Thermal correction to Energy 0.473496 Eh
Thermal correction to Enthalpy 0.474440 Eh
Thermal correction to Gibbs Free Energy 0.380385 Eh
Sum of electronic and zero-point Energies -2023.691974 Eh
Sum of electronic and thermal Energies -2023.662765 Eh
Sum of electronic and thermal Enthalpies -2023.661821 Eh
Sum of electronic and thermal Free Energies -2023.755876 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9226 -1.0413 -3.0399 5.0707

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.7311 -171.5564 -181.9868 -40.5856 20.8194 -4.2760

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