GENERAL INFO

Title: 000285203
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178191
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H17ClN2O3S
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: -1659.43625448 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0614 2.6370 3.2861 5.8521

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.6393 -142.3470 -124.1770 11.0089 -3.4588 -6.3416

JOB |

Energies

Energy Value Units
SCF Done: -1659.43613973 Eh
Zero-point correction 0.276677 Eh
Thermal correction to Energy 0.298254 Eh
Thermal correction to Enthalpy 0.299198 Eh
Thermal correction to Gibbs Free Energy 0.222018 Eh
Sum of electronic and zero-point Energies -1659.159463 Eh
Sum of electronic and thermal Energies -1659.137886 Eh
Sum of electronic and thermal Enthalpies -1659.136941 Eh
Sum of electronic and thermal Free Energies -1659.214121 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0356 2.2549 -3.5879 5.8518

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.1382 -141.1565 -127.8108 -9.7549 -2.0653 9.1755

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