GENERAL INFO

Title: 000131717
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75066
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 29 Cl 1 N 2 O 4 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: -2122.28855695 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5072 -5.3475 -5.4017 8.0038

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.1992 -217.7591 -191.7531 -0.3886 -0.4253 -11.9364

JOB |

Energies

Energy Value Units
SCF Done: -2122.28848244 Eh
Zero-point correction 0.473099 Eh
Thermal correction to Energy 0.504126 Eh
Thermal correction to Enthalpy 0.505070 Eh
Thermal correction to Gibbs Free Energy 0.404399 Eh
Sum of electronic and zero-point Energies -2121.815384 Eh
Sum of electronic and thermal Energies -2121.784356 Eh
Sum of electronic and thermal Enthalpies -2121.783412 Eh
Sum of electronic and thermal Free Energies -2121.884083 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5440 -5.8109 -4.8794 8.0030

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.9489 -220.4323 -190.6613 1.1170 1.8153 -10.5116

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