GENERAL INFO

Title: 000091003
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60333
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 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: -1934.81698748 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0178 -1.6600 -0.3893 1.9857

Quadrupole moment

XX YY ZZ XY XZ YZ
-224.9247 -189.4806 -168.4695 8.6328 3.5390 3.8748

JOB |

Energies

Energy Value Units
SCF Done: -1934.81693729 Eh
Zero-point correction 0.456726 Eh
Thermal correction to Energy 0.483012 Eh
Thermal correction to Enthalpy 0.483956 Eh
Thermal correction to Gibbs Free Energy 0.395015 Eh
Sum of electronic and zero-point Energies -1934.360211 Eh
Sum of electronic and thermal Energies -1934.333925 Eh
Sum of electronic and thermal Enthalpies -1934.332981 Eh
Sum of electronic and thermal Free Energies -1934.421922 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0837 1.6532 0.1906 1.9859

Quadrupole moment

XX YY ZZ XY XZ YZ
-224.6987 -187.2310 -169.6711 -6.7413 -2.2018 6.4317

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