GENERAL INFO

Title: 000214827
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127768
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H23ClN2O3S
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: -1853.29790363 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3715 3.7105 1.3572 6.6680

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.1643 -174.5330 -156.1105 -10.1926 -0.2626 0.9777

JOB |

Energies

Energy Value Units
SCF Done: -1853.29793736 Eh
Zero-point correction 0.375248 Eh
Thermal correction to Energy 0.399596 Eh
Thermal correction to Enthalpy 0.400541 Eh
Thermal correction to Gibbs Free Energy 0.320261 Eh
Sum of electronic and zero-point Energies -1852.922689 Eh
Sum of electronic and thermal Energies -1852.898341 Eh
Sum of electronic and thermal Enthalpies -1852.897397 Eh
Sum of electronic and thermal Free Energies -1852.977676 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1152 -3.6316 2.2601 6.6679

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.2136 -175.3580 -157.1511 -7.0169 2.3385 4.2138

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