GENERAL INFO

Title: 000152772
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98549
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 25 Cl 1 N 2 O 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: -1931.62125468 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1972 3.4499 -0.0151 7.9813

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.1785 -159.2350 -183.2395 -10.5823 -8.8219 -3.0862

JOB |

Energies

Energy Value Units
SCF Done: -1931.62120238 Eh
Zero-point correction 0.414810 Eh
Thermal correction to Energy 0.442508 Eh
Thermal correction to Enthalpy 0.443453 Eh
Thermal correction to Gibbs Free Energy 0.355076 Eh
Sum of electronic and zero-point Energies -1931.206392 Eh
Sum of electronic and thermal Energies -1931.178694 Eh
Sum of electronic and thermal Enthalpies -1931.177750 Eh
Sum of electronic and thermal Free Energies -1931.266126 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0311 2.9995 -2.2944 7.9811

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.1507 -160.0150 -184.5248 6.4087 -9.4753 -6.2323

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