GENERAL INFO

Title: 000167712
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103324
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 14 Cl 1 N 1 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: -1718.10502742 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.4623 -2.3721 1.5670 13.7592

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.6924 -128.3217 -149.0495 6.7030 -3.5136 -1.5065

JOB |

Energies

Energy Value Units
SCF Done: -1718.10498854 Eh
Zero-point correction 0.265932 Eh
Thermal correction to Energy 0.286107 Eh
Thermal correction to Enthalpy 0.287051 Eh
Thermal correction to Gibbs Free Energy 0.214876 Eh
Sum of electronic and zero-point Energies -1717.839057 Eh
Sum of electronic and thermal Energies -1717.818882 Eh
Sum of electronic and thermal Enthalpies -1717.817938 Eh
Sum of electronic and thermal Free Energies -1717.890112 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.6229 1.9360 -0.1260 13.7604

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.8106 -127.6986 -148.7256 -2.2880 -2.1336 1.7766

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