GENERAL INFO

Title: 000053734
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35162
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: -1740.01410178 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9723 0.2180 -1.8851 2.1322

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.7159 -149.1112 -145.7604 14.7497 -4.5665 -9.3347

JOB |

Energies

Energy Value Units
SCF Done: -1740.01402858 Eh
Zero-point correction 0.349663 Eh
Thermal correction to Energy 0.372620 Eh
Thermal correction to Enthalpy 0.373564 Eh
Thermal correction to Gibbs Free Energy 0.293446 Eh
Sum of electronic and zero-point Energies -1739.664366 Eh
Sum of electronic and thermal Energies -1739.641409 Eh
Sum of electronic and thermal Enthalpies -1739.640464 Eh
Sum of electronic and thermal Free Energies -1739.720583 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8399 -0.0500 1.9594 2.1324

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.7020 -146.1778 -145.8331 -13.9753 5.2462 -8.3232

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