GENERAL INFO

Title: 000044146
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28943
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 19 Cl 1 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1608.75634392 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4648 -8.0941 0.1769 8.2275

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.0011 -88.6661 -129.1369 9.6699 -8.7126 3.4211

JOB |

Energies

Energy Value Units
SCF Done: -1608.75637947 Eh
Zero-point correction 0.325783 Eh
Thermal correction to Energy 0.344114 Eh
Thermal correction to Enthalpy 0.345058 Eh
Thermal correction to Gibbs Free Energy 0.280020 Eh
Sum of electronic and zero-point Energies -1608.430597 Eh
Sum of electronic and thermal Energies -1608.412265 Eh
Sum of electronic and thermal Enthalpies -1608.411321 Eh
Sum of electronic and thermal Free Energies -1608.476359 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5232 8.2052 0.1888 8.2241

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.9866 -87.1216 -126.7057 5.8834 10.6969 -2.0672

Report data Creative Commons License
This HTML file Creative Commons License