GENERAL INFO

Title: 000189415
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113928
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 13 Cl 2 N 1 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: -2065.39570157 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1006 -5.2607 -0.0759 5.2622

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.8537 -141.3700 -155.0934 10.0311 -5.1922 -3.8807

JOB |

Energies

Energy Value Units
SCF Done: -2065.39569654 Eh
Zero-point correction 0.254369 Eh
Thermal correction to Energy 0.274304 Eh
Thermal correction to Enthalpy 0.275249 Eh
Thermal correction to Gibbs Free Energy 0.202683 Eh
Sum of electronic and zero-point Energies -2065.141328 Eh
Sum of electronic and thermal Energies -2065.121392 Eh
Sum of electronic and thermal Enthalpies -2065.120448 Eh
Sum of electronic and thermal Free Energies -2065.193014 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0832 5.2520 -0.3138 5.2620

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.7517 -140.8257 -154.7907 9.6200 5.5995 2.8239

Report data Creative Commons License
This HTML file Creative Commons License