GENERAL INFO

Title: 000077218
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48311
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 17 Cl 1 N 2 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: -1849.68795071 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2527 -3.6657 3.8790 9.0047

Quadrupole moment

XX YY ZZ XY XZ YZ
-223.5276 -140.5991 -164.6909 -15.6248 -17.5050 6.6282

JOB |

Energies

Energy Value Units
SCF Done: -1849.68796646 Eh
Zero-point correction 0.307677 Eh
Thermal correction to Energy 0.330518 Eh
Thermal correction to Enthalpy 0.331462 Eh
Thermal correction to Gibbs Free Energy 0.252564 Eh
Sum of electronic and zero-point Energies -1849.380289 Eh
Sum of electronic and thermal Energies -1849.357448 Eh
Sum of electronic and thermal Enthalpies -1849.356504 Eh
Sum of electronic and thermal Free Energies -1849.435403 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2688 4.1847 3.2766 9.0046

Quadrupole moment

XX YY ZZ XY XZ YZ
-222.9940 -141.3247 -162.2470 -13.8252 18.2251 -9.4437

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