GENERAL INFO

Title: 000002806
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2345
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 16 Cl 1 N 1 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: -1681.34772458 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1838 0.6059 2.6352 2.7102

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.3324 -122.6539 -136.9294 5.4818 10.8665 -7.0307

JOB |

Energies

Energy Value Units
SCF Done: -1681.34773033 Eh
Zero-point correction 0.283505 Eh
Thermal correction to Energy 0.303348 Eh
Thermal correction to Enthalpy 0.304292 Eh
Thermal correction to Gibbs Free Energy 0.232828 Eh
Sum of electronic and zero-point Energies -1681.064225 Eh
Sum of electronic and thermal Energies -1681.044382 Eh
Sum of electronic and thermal Enthalpies -1681.043438 Eh
Sum of electronic and thermal Free Energies -1681.114902 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0427 0.0145 2.7099 2.7103

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.4185 -120.3870 -137.4188 3.3991 -11.9326 3.2725

Report data Creative Commons License
This HTML file Creative Commons License