GENERAL INFO

Title: 000156494
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95542
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 11 Cl 1 N 2 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: -1770.93575612 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9583 -0.0743 4.3866 5.2914

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.8576 -131.2909 -164.6986 -11.5122 5.7700 -0.7555

JOB |

Energies

Energy Value Units
SCF Done: -1770.93575142 Eh
Zero-point correction 0.237180 Eh
Thermal correction to Energy 0.256295 Eh
Thermal correction to Enthalpy 0.257239 Eh
Thermal correction to Gibbs Free Energy 0.189053 Eh
Sum of electronic and zero-point Energies -1770.698572 Eh
Sum of electronic and thermal Energies -1770.679457 Eh
Sum of electronic and thermal Enthalpies -1770.678512 Eh
Sum of electronic and thermal Free Energies -1770.746699 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0547 0.2202 -4.3150 5.2914

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.5879 -128.5504 -164.5206 9.9483 7.2015 0.4432

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