GENERAL INFO

Title: 000201306
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119641
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 26 Cl 1 N 3 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: -1874.73595819 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7175 0.5325 0.5267 2.8188

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.9563 -170.3916 -171.1023 0.2953 -11.0764 -1.3007

JOB |

Energies

Energy Value Units
SCF Done: -1874.73596592 Eh
Zero-point correction 0.435278 Eh
Thermal correction to Energy 0.458550 Eh
Thermal correction to Enthalpy 0.459494 Eh
Thermal correction to Gibbs Free Energy 0.381731 Eh
Sum of electronic and zero-point Energies -1874.300688 Eh
Sum of electronic and thermal Energies -1874.277416 Eh
Sum of electronic and thermal Enthalpies -1874.276472 Eh
Sum of electronic and thermal Free Energies -1874.354235 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6929 0.4832 -0.6747 2.8178

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.0908 -169.9422 -171.2216 -2.6908 -10.8624 0.6574

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