GENERAL INFO

Title: 000029290
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22518
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 27 Cl 1 N 2 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: -1744.56418137 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9708 2.0444 -0.3060 2.2838

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.3870 -155.0754 -163.2622 4.1464 -0.8461 2.9578

JOB |

Energies

Energy Value Units
SCF Done: -1744.56415734 Eh
Zero-point correction 0.426402 Eh
Thermal correction to Energy 0.451230 Eh
Thermal correction to Enthalpy 0.452175 Eh
Thermal correction to Gibbs Free Energy 0.369113 Eh
Sum of electronic and zero-point Energies -1744.137755 Eh
Sum of electronic and thermal Energies -1744.112927 Eh
Sum of electronic and thermal Enthalpies -1744.111983 Eh
Sum of electronic and thermal Free Energies -1744.195045 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2299 -2.1863 0.6202 2.2841

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.8834 -156.7873 -163.9930 -1.2116 0.1939 2.1382

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