GENERAL INFO

Title: 000194831
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121697
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 26 Cl 1 N 1 O 1 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: -1650.25438569 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9410 1.6783 2.7000 3.7248

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.9332 -129.4047 -148.7136 9.3745 -3.7922 -4.6865

JOB |

Energies

Energy Value Units
SCF Done: -1650.25440130 Eh
Zero-point correction 0.394051 Eh
Thermal correction to Energy 0.418258 Eh
Thermal correction to Enthalpy 0.419202 Eh
Thermal correction to Gibbs Free Energy 0.335782 Eh
Sum of electronic and zero-point Energies -1649.860350 Eh
Sum of electronic and thermal Energies -1649.836144 Eh
Sum of electronic and thermal Enthalpies -1649.835199 Eh
Sum of electronic and thermal Free Energies -1649.918619 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0948 -1.5214 -2.6774 3.7245

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.9695 -129.0178 -149.2711 -9.5225 3.7906 -2.3229

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