GENERAL INFO

Title: 000091754
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58885
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 25 Cl 1 N 2 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: -1780.44553002 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5922 -2.7888 0.0679 3.8080

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.5872 -160.2934 -163.0333 -12.3310 3.6694 4.2705

JOB |

Energies

Energy Value Units
SCF Done: -1780.44549133 Eh
Zero-point correction 0.397499 Eh
Thermal correction to Energy 0.422562 Eh
Thermal correction to Enthalpy 0.423506 Eh
Thermal correction to Gibbs Free Energy 0.340982 Eh
Sum of electronic and zero-point Energies -1780.047992 Eh
Sum of electronic and thermal Energies -1780.022930 Eh
Sum of electronic and thermal Enthalpies -1780.021985 Eh
Sum of electronic and thermal Free Energies -1780.104509 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5652 -2.7311 0.6756 3.8073

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.0367 -162.1353 -160.8541 12.2951 0.7172 -4.0827

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