GENERAL INFO

Title: 000068810
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43170
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 24 Cl 1 N 3 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: -1683.25700140 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0344 -4.0007 -0.3873 4.5050

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.2392 -145.5219 -142.3713 -8.8816 1.2461 9.4566

JOB |

Energies

Energy Value Units
SCF Done: -1683.25705705 Eh
Zero-point correction 0.381193 Eh
Thermal correction to Energy 0.403629 Eh
Thermal correction to Enthalpy 0.404574 Eh
Thermal correction to Gibbs Free Energy 0.328773 Eh
Sum of electronic and zero-point Energies -1682.875864 Eh
Sum of electronic and thermal Energies -1682.853428 Eh
Sum of electronic and thermal Enthalpies -1682.852483 Eh
Sum of electronic and thermal Free Energies -1682.928284 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4563 3.7732 0.1667 4.5054

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.9698 -143.5640 -142.9089 8.5248 -2.6526 10.2673

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