GENERAL INFO

Title: 000218776
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129315
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H23ClN2O4S2
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: -2326.41375069 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9276 -1.3060 0.0977 7.0504

Quadrupole moment

XX YY ZZ XY XZ YZ
-210.5090 -176.2186 -175.9430 22.4571 2.6917 2.7743

JOB |

Energies

Energy Value Units
SCF Done: -2326.41374485 Eh
Zero-point correction 0.376616 Eh
Thermal correction to Energy 0.406460 Eh
Thermal correction to Enthalpy 0.407404 Eh
Thermal correction to Gibbs Free Energy 0.308775 Eh
Sum of electronic and zero-point Energies -2326.037129 Eh
Sum of electronic and thermal Energies -2326.007285 Eh
Sum of electronic and thermal Enthalpies -2326.006341 Eh
Sum of electronic and thermal Free Energies -2326.104970 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9094 -1.3974 -0.1205 7.0504

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.0482 -175.0853 -176.0671 -24.2843 2.4689 -2.8817

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