GENERAL INFO

Title: 000028361
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23125
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 29 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: -1935.04174172 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5827 0.9321 -1.0693 1.5336

Quadrupole moment

XX YY ZZ XY XZ YZ
-233.3015 -172.2671 -169.0519 -4.3543 1.3274 -0.6318

JOB |

Energies

Energy Value Units
SCF Done: -1935.04133743 Eh
Zero-point correction 0.471918 Eh
Thermal correction to Energy 0.498402 Eh
Thermal correction to Enthalpy 0.499346 Eh
Thermal correction to Gibbs Free Energy 0.412174 Eh
Sum of electronic and zero-point Energies -1934.569419 Eh
Sum of electronic and thermal Energies -1934.542936 Eh
Sum of electronic and thermal Enthalpies -1934.541992 Eh
Sum of electronic and thermal Free Energies -1934.629163 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5744 1.0867 0.9168 1.5334

Quadrupole moment

XX YY ZZ XY XZ YZ
-233.5876 -171.5521 -169.2723 2.3561 2.5408 1.1637

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