GENERAL INFO

Title: 000113093
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87745
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 24 N 1 O 3 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1415.13678678 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5984 4.8263 1.2858 8.2756

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.4380 -114.2115 -148.3415 0.2909 -9.3508 -1.6136

JOB |

Energies

Energy Value Units
SCF Done: -1415.13676694 Eh
Zero-point correction 0.390256 Eh
Thermal correction to Energy 0.415496 Eh
Thermal correction to Enthalpy 0.416440 Eh
Thermal correction to Gibbs Free Energy 0.332385 Eh
Sum of electronic and zero-point Energies -1414.746511 Eh
Sum of electronic and thermal Energies -1414.721271 Eh
Sum of electronic and thermal Enthalpies -1414.720327 Eh
Sum of electronic and thermal Free Energies -1414.804382 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.3532 4.3285 1.2012 10.3760

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.9362 -114.4476 -148.4507 2.2704 -8.8421 -1.2213

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