GENERAL INFO

Title: 000186418
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110446
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 18 Cl 1 N 1 O 3 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: -1795.53424295 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6573 3.0106 -3.7946 6.7196

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.4507 -143.2045 -155.0540 -4.0490 7.2936 6.9361

JOB |

Energies

Energy Value Units
SCF Done: -1795.53417647 Eh
Zero-point correction 0.311205 Eh
Thermal correction to Energy 0.334185 Eh
Thermal correction to Enthalpy 0.335130 Eh
Thermal correction to Gibbs Free Energy 0.254980 Eh
Sum of electronic and zero-point Energies -1795.222972 Eh
Sum of electronic and thermal Energies -1795.199991 Eh
Sum of electronic and thermal Enthalpies -1795.199047 Eh
Sum of electronic and thermal Free Energies -1795.279197 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8340 2.6062 -4.8631 6.7187

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.0931 -139.4089 -155.1028 -3.8313 10.9488 1.0224

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