GENERAL INFO

Title: 000167789
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103300
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 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: -1856.55546143 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8130 2.8002 -0.5287 4.7602

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.2377 -158.9393 -172.6047 -3.6544 3.3536 2.5218

JOB |

Energies

Energy Value Units
SCF Done: -1856.55539668 Eh
Zero-point correction 0.411597 Eh
Thermal correction to Energy 0.438397 Eh
Thermal correction to Enthalpy 0.439342 Eh
Thermal correction to Gibbs Free Energy 0.352381 Eh
Sum of electronic and zero-point Energies -1856.143800 Eh
Sum of electronic and thermal Energies -1856.116999 Eh
Sum of electronic and thermal Enthalpies -1856.116055 Eh
Sum of electronic and thermal Free Energies -1856.203015 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7851 2.0702 2.0107 4.7598

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.7855 -157.6396 -174.1776 1.9573 2.4766 2.2753

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