GENERAL INFO

Title: 000021196
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14505
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: -1684.68508234 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0085 0.6025 3.4431 3.6380

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.4637 -137.3054 -135.4305 -4.4094 2.1350 -7.8103

JOB |

Energies

Energy Value Units
SCF Done: -1684.68491745 Eh
Zero-point correction 0.335125 Eh
Thermal correction to Energy 0.356682 Eh
Thermal correction to Enthalpy 0.357626 Eh
Thermal correction to Gibbs Free Energy 0.281500 Eh
Sum of electronic and zero-point Energies -1684.349793 Eh
Sum of electronic and thermal Energies -1684.328236 Eh
Sum of electronic and thermal Enthalpies -1684.327292 Eh
Sum of electronic and thermal Free Energies -1684.403417 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3060 -0.3717 3.3755 3.6384

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.7839 -135.1584 -134.1430 -3.8344 -0.3666 7.0485

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