GENERAL INFO

Title: 000230753
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140544
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H19ClN2S
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: -1473.37759267 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0948 -0.4812 -0.2322 2.1619

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.4374 -114.6587 -113.8984 -14.6425 5.0747 -3.1806

JOB |

Energies

Energy Value Units
SCF Done: -1473.37760396 Eh
Zero-point correction 0.297575 Eh
Thermal correction to Energy 0.315357 Eh
Thermal correction to Enthalpy 0.316302 Eh
Thermal correction to Gibbs Free Energy 0.249197 Eh
Sum of electronic and zero-point Energies -1473.080029 Eh
Sum of electronic and thermal Energies -1473.062246 Eh
Sum of electronic and thermal Enthalpies -1473.061302 Eh
Sum of electronic and thermal Free Energies -1473.128407 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1163 0.2314 -0.3734 2.1614

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.1812 -110.5156 -115.9168 -13.3335 0.1611 2.7109

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