GENERAL INFO

Title: 000165214
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103922
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 19 Cl 1 N 2 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: -1775.72182335 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.7402 2.2389 1.3244 8.1656

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.1426 -139.9600 -160.8508 10.4088 -12.4881 2.9526

JOB |

Energies

Energy Value Units
SCF Done: -1775.72186432 Eh
Zero-point correction 0.326672 Eh
Thermal correction to Energy 0.349080 Eh
Thermal correction to Enthalpy 0.350024 Eh
Thermal correction to Gibbs Free Energy 0.273205 Eh
Sum of electronic and zero-point Energies -1775.395192 Eh
Sum of electronic and thermal Energies -1775.372785 Eh
Sum of electronic and thermal Enthalpies -1775.371840 Eh
Sum of electronic and thermal Free Energies -1775.448659 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.6628 -2.5158 -1.2736 8.1652

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.7450 -138.3441 -159.6821 -11.8005 11.5609 3.8197

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