GENERAL INFO

Title: 000249565
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153229
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H22ClNO2S
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: -1608.79251628 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0563 2.4591 -2.6307 5.4241

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.5771 -130.5858 -142.3689 -6.7910 9.2432 6.0170

JOB |

Energies

Energy Value Units
SCF Done: -1608.79234197 Eh
Zero-point correction 0.336226 Eh
Thermal correction to Energy 0.356739 Eh
Thermal correction to Enthalpy 0.357683 Eh
Thermal correction to Gibbs Free Energy 0.286004 Eh
Sum of electronic and zero-point Energies -1608.456116 Eh
Sum of electronic and thermal Energies -1608.435603 Eh
Sum of electronic and thermal Enthalpies -1608.434659 Eh
Sum of electronic and thermal Free Energies -1608.506338 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2733 -3.3256 0.3240 5.4245

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.6508 -141.0623 -130.0178 -10.6311 -0.2699 -4.0232

Report data Creative Commons License
This HTML file Creative Commons License