GENERAL INFO

Title: 000044129
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28935
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: -1684.69886497 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7525 -0.5652 -0.3647 3.8123

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.7193 -139.1053 -145.4292 7.1031 10.3093 -0.6562

JOB |

Energies

Energy Value Units
SCF Done: -1684.69891374 Eh
Zero-point correction 0.335354 Eh
Thermal correction to Energy 0.356696 Eh
Thermal correction to Enthalpy 0.357640 Eh
Thermal correction to Gibbs Free Energy 0.283794 Eh
Sum of electronic and zero-point Energies -1684.363560 Eh
Sum of electronic and thermal Energies -1684.342218 Eh
Sum of electronic and thermal Enthalpies -1684.341273 Eh
Sum of electronic and thermal Free Energies -1684.415120 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7669 0.5309 -0.2503 3.8124

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.8803 -138.8810 -144.9408 7.3435 -9.7929 0.8225

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