GENERAL INFO

Title: 000021198
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14506
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 20 Cl 1 N 1 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: -1684.68889358 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6791 2.0891 2.5210 3.3438

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.6809 -150.2190 -132.9766 -2.1336 4.1220 -5.5606

JOB |

Energies

Energy Value Units
SCF Done: -1684.68886006 Eh
Zero-point correction 0.335116 Eh
Thermal correction to Energy 0.355795 Eh
Thermal correction to Enthalpy 0.356739 Eh
Thermal correction to Gibbs Free Energy 0.284038 Eh
Sum of electronic and zero-point Energies -1684.353744 Eh
Sum of electronic and thermal Energies -1684.333065 Eh
Sum of electronic and thermal Enthalpies -1684.332121 Eh
Sum of electronic and thermal Free Energies -1684.404822 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1043 0.5817 2.5328 3.3439

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.9411 -138.2377 -133.0798 1.4897 4.3564 4.3903

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