GENERAL INFO

Title: 000091036
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59337
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 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: -1896.97806054 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2170 1.2142 0.8164 2.6563

Quadrupole moment

XX YY ZZ XY XZ YZ
-203.4798 -178.2872 -166.6771 13.0842 -18.6288 1.6907

JOB |

Energies

Energy Value Units
SCF Done: -1896.97813893 Eh
Zero-point correction 0.464088 Eh
Thermal correction to Energy 0.491914 Eh
Thermal correction to Enthalpy 0.492858 Eh
Thermal correction to Gibbs Free Energy 0.400140 Eh
Sum of electronic and zero-point Energies -1896.514051 Eh
Sum of electronic and thermal Energies -1896.486225 Eh
Sum of electronic and thermal Enthalpies -1896.485281 Eh
Sum of electronic and thermal Free Energies -1896.577999 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2255 1.0744 0.9733 2.6560

Quadrupole moment

XX YY ZZ XY XZ YZ
-204.2357 -177.3853 -165.7928 13.5464 -16.6201 -0.0407

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