GENERAL INFO

Title: 000043973
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29097
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 25 Cl 1 N 2 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: -1779.28635048 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3399 3.1550 8.5719 9.4291

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.9349 -150.6657 -156.8939 -5.3529 22.2329 -1.9192

JOB |

Energies

Energy Value Units
SCF Done: -1779.28627149 Eh
Zero-point correction 0.391003 Eh
Thermal correction to Energy 0.416108 Eh
Thermal correction to Enthalpy 0.417052 Eh
Thermal correction to Gibbs Free Energy 0.335055 Eh
Sum of electronic and zero-point Energies -1778.895269 Eh
Sum of electronic and thermal Energies -1778.870164 Eh
Sum of electronic and thermal Enthalpies -1778.869219 Eh
Sum of electronic and thermal Free Energies -1778.951217 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6731 8.1626 -4.4144 9.4294

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.1599 -154.0991 -153.0572 -10.0830 19.7838 3.6034

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