GENERAL INFO

Title: 000091046
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59317
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 26 H 29 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: -1974.07244927 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5871 -1.7445 -0.6604 2.4491

Quadrupole moment

XX YY ZZ XY XZ YZ
-225.4352 -192.6341 -177.9971 8.2743 0.6079 -5.2015

JOB |

Energies

Energy Value Units
SCF Done: -1974.07240250 Eh
Zero-point correction 0.483689 Eh
Thermal correction to Energy 0.512809 Eh
Thermal correction to Enthalpy 0.513753 Eh
Thermal correction to Gibbs Free Energy 0.416001 Eh
Sum of electronic and zero-point Energies -1973.588714 Eh
Sum of electronic and thermal Energies -1973.559594 Eh
Sum of electronic and thermal Enthalpies -1973.558650 Eh
Sum of electronic and thermal Free Energies -1973.656402 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6432 1.6942 -0.6559 2.4496

Quadrupole moment

XX YY ZZ XY XZ YZ
-224.6442 -191.6786 -178.0055 6.5558 0.0655 5.0442

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