GENERAL INFO

Title: 000056155
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36669
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 14 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1301.52876222 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6058 -0.7514 -0.1838 2.7182

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.5666 -90.2454 -95.5871 4.5101 2.3230 6.1435

JOB |

Energies

Energy Value Units
SCF Done: -1301.52876214 Eh
Zero-point correction 0.216671 Eh
Thermal correction to Energy 0.231341 Eh
Thermal correction to Enthalpy 0.232285 Eh
Thermal correction to Gibbs Free Energy 0.172183 Eh
Sum of electronic and zero-point Energies -1301.312092 Eh
Sum of electronic and thermal Energies -1301.297421 Eh
Sum of electronic and thermal Enthalpies -1301.296477 Eh
Sum of electronic and thermal Free Energies -1301.356580 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5806 0.8388 0.1603 2.7182

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.8140 -90.4632 -95.1486 -4.6279 -2.2020 6.3270

Report data Creative Commons License
This HTML file Creative Commons License