GENERAL INFO

Title: 000248712
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150392
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H15ClN2O2S
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: -1811.53957850 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2837 -3.6314 -2.2273 4.4493

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.7785 -137.6899 -155.4556 -19.3214 -9.8450 1.5281

JOB |

Energies

Energy Value Units
SCF Done: -1811.53952098 Eh
Zero-point correction 0.287583 Eh
Thermal correction to Energy 0.309573 Eh
Thermal correction to Enthalpy 0.310517 Eh
Thermal correction to Gibbs Free Energy 0.232881 Eh
Sum of electronic and zero-point Energies -1811.251938 Eh
Sum of electronic and thermal Energies -1811.229948 Eh
Sum of electronic and thermal Enthalpies -1811.229004 Eh
Sum of electronic and thermal Free Energies -1811.306640 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0143 3.3198 2.1713 4.4490

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.6468 -131.2494 -154.4547 13.6015 8.2135 4.0357

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