GENERAL INFO

Title: 000059383
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37743
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 23 Cl 1 N 2 O 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: -1627.04907680 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5614 -0.3559 3.0831 4.0240

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.0116 -139.5146 -135.5786 -0.5762 8.3768 -4.5882

JOB |

Energies

Energy Value Units
SCF Done: -1627.04897634 Eh
Zero-point correction 0.354056 Eh
Thermal correction to Energy 0.376360 Eh
Thermal correction to Enthalpy 0.377304 Eh
Thermal correction to Gibbs Free Energy 0.299515 Eh
Sum of electronic and zero-point Energies -1626.694921 Eh
Sum of electronic and thermal Energies -1626.672616 Eh
Sum of electronic and thermal Enthalpies -1626.671672 Eh
Sum of electronic and thermal Free Energies -1626.749461 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3693 2.7413 -1.7511 4.0243

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.3156 -131.4915 -143.5983 7.1381 -3.9082 0.0755

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