GENERAL INFO

Title: 000224806
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130679
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H28ClNOS
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: -1689.52605974 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4254 -0.6468 -1.7858 5.7482

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.7616 -145.4999 -149.5149 -1.0962 -2.8549 1.6065

JOB |

Energies

Energy Value Units
SCF Done: -1689.52604285 Eh
Zero-point correction 0.422854 Eh
Thermal correction to Energy 0.448885 Eh
Thermal correction to Enthalpy 0.449829 Eh
Thermal correction to Gibbs Free Energy 0.361091 Eh
Sum of electronic and zero-point Energies -1689.103188 Eh
Sum of electronic and thermal Energies -1689.077158 Eh
Sum of electronic and thermal Enthalpies -1689.076214 Eh
Sum of electronic and thermal Free Energies -1689.164951 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7112 3.1074 1.0909 5.7481

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.0372 -149.8982 -149.2750 6.2250 2.3157 0.3417

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