GENERAL INFO

Title: 000029652
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22295
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: -1684.68951927 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6956 2.1209 -2.9764 4.5413

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.0893 -136.8421 -135.9356 -3.7180 2.0231 2.8296

JOB |

Energies

Energy Value Units
SCF Done: -1684.68957003 Eh
Zero-point correction 0.335138 Eh
Thermal correction to Energy 0.355826 Eh
Thermal correction to Enthalpy 0.356770 Eh
Thermal correction to Gibbs Free Energy 0.283333 Eh
Sum of electronic and zero-point Energies -1684.354432 Eh
Sum of electronic and thermal Energies -1684.333744 Eh
Sum of electronic and thermal Enthalpies -1684.332800 Eh
Sum of electronic and thermal Free Energies -1684.406237 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5136 1.3741 2.5277 4.5412

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.7613 -135.5419 -134.5701 -0.7655 0.5997 -1.4290

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