GENERAL INFO

Title: 000189395
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113941
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 11 Cl 1 N 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: -1582.77035019 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6997 0.0313 -0.1064 2.7020

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.3877 -118.6179 -136.9719 18.0867 -2.1794 -1.6482

JOB |

Energies

Energy Value Units
SCF Done: -1582.77030883 Eh
Zero-point correction 0.223872 Eh
Thermal correction to Energy 0.240853 Eh
Thermal correction to Enthalpy 0.241797 Eh
Thermal correction to Gibbs Free Energy 0.175283 Eh
Sum of electronic and zero-point Energies -1582.546437 Eh
Sum of electronic and thermal Energies -1582.529456 Eh
Sum of electronic and thermal Enthalpies -1582.528512 Eh
Sum of electronic and thermal Free Energies -1582.595026 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6980 -0.1161 -0.0907 2.7020

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.2862 -116.3307 -137.1108 18.2765 -0.3556 0.1530

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