GENERAL INFO

Title: 000249566
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153228
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: -1608.81124874 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7345 2.0441 -2.0619 7.3338

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.4437 -140.2813 -128.9031 0.9885 3.9081 -3.2003

JOB |

Energies

Energy Value Units
SCF Done: -1608.81118478 Eh
Zero-point correction 0.337411 Eh
Thermal correction to Energy 0.357461 Eh
Thermal correction to Enthalpy 0.358405 Eh
Thermal correction to Gibbs Free Energy 0.288196 Eh
Sum of electronic and zero-point Energies -1608.473774 Eh
Sum of electronic and thermal Energies -1608.453724 Eh
Sum of electronic and thermal Enthalpies -1608.452779 Eh
Sum of electronic and thermal Free Energies -1608.522989 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7320 -0.9004 -2.7629 7.3324

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.0640 -140.9518 -128.4083 3.7218 -3.1296 -1.1894

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