GENERAL INFO

Title: 000060226
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37362
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 22 Cl 1 N 1 O 2 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: -1761.05030344 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4951 -2.7892 2.0629 4.2733

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.3164 -136.5198 -145.1331 -10.5688 -1.6773 4.8749

JOB |

Energies

Energy Value Units
SCF Done: -1761.05026680 Eh
Zero-point correction 0.361079 Eh
Thermal correction to Energy 0.385362 Eh
Thermal correction to Enthalpy 0.386306 Eh
Thermal correction to Gibbs Free Energy 0.304118 Eh
Sum of electronic and zero-point Energies -1760.689188 Eh
Sum of electronic and thermal Energies -1760.664905 Eh
Sum of electronic and thermal Enthalpies -1760.663961 Eh
Sum of electronic and thermal Free Energies -1760.746148 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0182 -2.8611 -0.9894 4.2748

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.2153 -135.9767 -143.2322 8.0186 -4.6206 -5.3383

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