GENERAL INFO

Title: 000189419
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135173
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H14ClNS
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: -1606.01499708 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6673 -3.5126 -0.2683 4.4187

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.5497 -128.0134 -143.6886 -1.7784 -4.5637 -3.4405

JOB |

Energies

Energy Value Units
SCF Done: -1606.01494923 Eh
Zero-point correction 0.264027 Eh
Thermal correction to Energy 0.282669 Eh
Thermal correction to Enthalpy 0.283613 Eh
Thermal correction to Gibbs Free Energy 0.214282 Eh
Sum of electronic and zero-point Energies -1605.750922 Eh
Sum of electronic and thermal Energies -1605.732280 Eh
Sum of electronic and thermal Enthalpies -1605.731336 Eh
Sum of electronic and thermal Free Energies -1605.800668 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7793 -2.2689 0.3057 4.4187

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.8842 -125.3312 -143.5021 6.6472 -5.4034 0.3169

Report data Creative Commons License
This HTML file Creative Commons License