GENERAL INFO

Title: 000063157
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43952
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 12 Cl 1 N 3 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: -1864.45687591 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0971 -1.2431 -2.0554 2.6408

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.2116 -153.6332 -158.7865 14.3514 -5.9621 4.5453

JOB |

Energies

Energy Value Units
SCF Done: -1864.45685232 Eh
Zero-point correction 0.260894 Eh
Thermal correction to Energy 0.281622 Eh
Thermal correction to Enthalpy 0.282566 Eh
Thermal correction to Gibbs Free Energy 0.207934 Eh
Sum of electronic and zero-point Energies -1864.195958 Eh
Sum of electronic and thermal Energies -1864.175230 Eh
Sum of electronic and thermal Enthalpies -1864.174286 Eh
Sum of electronic and thermal Free Energies -1864.248918 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9415 -1.6940 -1.7929 2.6402

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.1770 -152.4311 -159.0666 11.6367 -9.9463 3.7424

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