GENERAL INFO

Title: 000260060
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159820
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H20ClN3O3S
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: -1868.17826389 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5816 2.7346 1.7774 4.8441

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.5182 -151.3611 -159.0356 6.0207 -14.9676 -0.8429

JOB |

Energies

Energy Value Units
SCF Done: -1868.17827345 Eh
Zero-point correction 0.337586 Eh
Thermal correction to Energy 0.364021 Eh
Thermal correction to Enthalpy 0.364965 Eh
Thermal correction to Gibbs Free Energy 0.277524 Eh
Sum of electronic and zero-point Energies -1867.840687 Eh
Sum of electronic and thermal Energies -1867.814253 Eh
Sum of electronic and thermal Enthalpies -1867.813309 Eh
Sum of electronic and thermal Free Energies -1867.900750 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5755 2.5962 1.9851 4.8441

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.4063 -150.9136 -158.3895 5.0511 -16.1465 -2.1088

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