GENERAL INFO

Title: 000063735
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40455
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: -1832.16851778 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4058 1.9962 -0.3983 3.1514

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.3270 -162.5143 -155.2921 2.2819 -0.2046 -5.1695

JOB |

Energies

Energy Value Units
SCF Done: -1832.16852321 Eh
Zero-point correction 0.349433 Eh
Thermal correction to Energy 0.373938 Eh
Thermal correction to Enthalpy 0.374882 Eh
Thermal correction to Gibbs Free Energy 0.292181 Eh
Sum of electronic and zero-point Energies -1831.819090 Eh
Sum of electronic and thermal Energies -1831.794585 Eh
Sum of electronic and thermal Enthalpies -1831.793641 Eh
Sum of electronic and thermal Free Energies -1831.876343 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4454 2.7628 0.4549 3.1510

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.0904 -163.0841 -155.9796 1.0439 -2.0303 4.7381

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