GENERAL INFO

Title: 000030992
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20489
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 21 Cl 1 N 2 O 1 S 1
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: -1739.97263652 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0467 2.5494 -0.7245 3.3487

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.9406 -150.2633 -157.7037 4.3111 2.7852 -3.4351

JOB |

Energies

Energy Value Units
SCF Done: -1739.97262735 Eh
Zero-point correction 0.352138 Eh
Thermal correction to Energy 0.374877 Eh
Thermal correction to Enthalpy 0.375821 Eh
Thermal correction to Gibbs Free Energy 0.296821 Eh
Sum of electronic and zero-point Energies -1739.620489 Eh
Sum of electronic and thermal Energies -1739.597751 Eh
Sum of electronic and thermal Enthalpies -1739.596807 Eh
Sum of electronic and thermal Free Energies -1739.675806 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0960 -2.5281 -0.6550 3.3487

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.0103 -149.2621 -157.5685 4.5960 -3.3257 3.5067

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