GENERAL INFO

Title: 000063328
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43790
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 20 Cl 1 N 3 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: -1832.17237102 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3413 -2.8839 1.3373 3.4502

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.9958 -148.5205 -158.9845 2.9791 -5.2103 13.7657

JOB |

Energies

Energy Value Units
SCF Done: -1832.17225076 Eh
Zero-point correction 0.349364 Eh
Thermal correction to Energy 0.374041 Eh
Thermal correction to Enthalpy 0.374985 Eh
Thermal correction to Gibbs Free Energy 0.291537 Eh
Sum of electronic and zero-point Energies -1831.822887 Eh
Sum of electronic and thermal Energies -1831.798210 Eh
Sum of electronic and thermal Enthalpies -1831.797266 Eh
Sum of electronic and thermal Free Energies -1831.880714 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1252 -0.1849 1.4489 3.4497

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.1943 -157.0703 -160.1906 -5.8433 15.2585 1.1038

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