GENERAL INFO

Title: 000279824
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175219
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H22ClN3O6S
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: -2133.03707519 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6335 -1.6595 1.4448 5.1294

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.2440 -165.7725 -186.8363 -10.3302 -4.8003 4.9461

JOB |

Energies

Energy Value Units
SCF Done: -2133.03703251 Eh
Zero-point correction 0.381610 Eh
Thermal correction to Energy 0.410947 Eh
Thermal correction to Enthalpy 0.411891 Eh
Thermal correction to Gibbs Free Energy 0.314980 Eh
Sum of electronic and zero-point Energies -2132.655422 Eh
Sum of electronic and thermal Energies -2132.626086 Eh
Sum of electronic and thermal Enthalpies -2132.625141 Eh
Sum of electronic and thermal Free Energies -2132.722052 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5787 -2.1556 0.8349 5.1292

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.5525 -172.6265 -181.1153 -8.7478 -7.6266 11.0349

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