GENERAL INFO

Title: 000077661
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58667
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 19 Cl 1 N 2 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: -1700.73197604 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2933 4.6721 0.0548 4.8481

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.9530 -137.2983 -148.5989 -8.6402 -0.1362 -6.7423

JOB |

Energies

Energy Value Units
SCF Done: -1700.73195603 Eh
Zero-point correction 0.322855 Eh
Thermal correction to Energy 0.344413 Eh
Thermal correction to Enthalpy 0.345357 Eh
Thermal correction to Gibbs Free Energy 0.271175 Eh
Sum of electronic and zero-point Energies -1700.409101 Eh
Sum of electronic and thermal Energies -1700.387543 Eh
Sum of electronic and thermal Enthalpies -1700.386599 Eh
Sum of electronic and thermal Free Energies -1700.460781 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8819 -4.4249 -0.6183 4.8481

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.6907 -139.7767 -146.3500 -8.4550 -1.5809 7.6658

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