GENERAL INFO

Title: 000270428
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172995
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H26ClNO2S
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: -1725.34428200 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2505 -0.9721 -1.0829 6.4176

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.9921 -146.9108 -147.9583 -1.1276 -4.8738 -1.2598

JOB |

Energies

Energy Value Units
SCF Done: -1725.34425662 Eh
Zero-point correction 0.397366 Eh
Thermal correction to Energy 0.422982 Eh
Thermal correction to Enthalpy 0.423927 Eh
Thermal correction to Gibbs Free Energy 0.338651 Eh
Sum of electronic and zero-point Energies -1724.946891 Eh
Sum of electronic and thermal Energies -1724.921274 Eh
Sum of electronic and thermal Enthalpies -1724.920330 Eh
Sum of electronic and thermal Free Energies -1725.005606 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2047 -0.7727 -1.4471 6.4180

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.5155 -146.8413 -147.4790 -2.3361 -2.1907 -1.1132

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