GENERAL INFO

Title: 000255956
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156082
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H19Cl2N5O2S
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: -2399.92473973 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7263 0.6062 2.7567 4.6746

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.9272 -188.1362 -190.3943 -2.2397 1.6224 -11.2136

JOB |

Energies

Energy Value Units
SCF Done: -2399.92480923 Eh
Zero-point correction 0.344444 Eh
Thermal correction to Energy 0.371818 Eh
Thermal correction to Enthalpy 0.372762 Eh
Thermal correction to Gibbs Free Energy 0.278393 Eh
Sum of electronic and zero-point Energies -2399.580365 Eh
Sum of electronic and thermal Energies -2399.552991 Eh
Sum of electronic and thermal Enthalpies -2399.552047 Eh
Sum of electronic and thermal Free Energies -2399.646417 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7890 2.6174 0.8055 4.6751

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.1497 -199.0560 -179.2001 -0.0721 4.1578 5.4629

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