GENERAL INFO

Title: 000186501
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112494
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: -1795.54551555 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9321 -1.6389 -2.5910 3.6238

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.3600 -120.8770 -165.9699 0.8353 -13.5812 9.4281

JOB |

Energies

Energy Value Units
SCF Done: -1795.54547081 Eh
Zero-point correction 0.310964 Eh
Thermal correction to Energy 0.333897 Eh
Thermal correction to Enthalpy 0.334841 Eh
Thermal correction to Gibbs Free Energy 0.255592 Eh
Sum of electronic and zero-point Energies -1795.234507 Eh
Sum of electronic and thermal Energies -1795.211574 Eh
Sum of electronic and thermal Enthalpies -1795.210629 Eh
Sum of electronic and thermal Free Energies -1795.289879 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2704 -1.6884 3.1950 3.6238

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.1726 -136.7798 -159.0682 6.4019 -23.6393 -3.4271

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