GENERAL INFO

Title: 000091048
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59331
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 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: -1950.85335310 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0958 1.8563 -1.3926 3.1269

Quadrupole moment

XX YY ZZ XY XZ YZ
-207.1906 -188.4508 -171.1914 -10.3182 -10.1603 2.5627

JOB |

Energies

Energy Value Units
SCF Done: -1950.85325548 Eh
Zero-point correction 0.444799 Eh
Thermal correction to Energy 0.471060 Eh
Thermal correction to Enthalpy 0.472004 Eh
Thermal correction to Gibbs Free Energy 0.382374 Eh
Sum of electronic and zero-point Energies -1950.408457 Eh
Sum of electronic and thermal Energies -1950.382196 Eh
Sum of electronic and thermal Enthalpies -1950.381252 Eh
Sum of electronic and thermal Free Energies -1950.470882 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1453 1.9850 -1.1119 3.1271

Quadrupole moment

XX YY ZZ XY XZ YZ
-206.0287 -187.7092 -170.8926 -7.1144 -11.7835 0.1950

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