GENERAL INFO

Title: 000072287
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45947
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 24 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: -1319.85169815 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2082 0.3035 -0.5285 1.3532

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.8538 -146.0767 -142.4626 8.2989 5.4191 1.5181

JOB |

Energies

Energy Value Units
SCF Done: -1319.85163648 Eh
Zero-point correction 0.388169 Eh
Thermal correction to Energy 0.411263 Eh
Thermal correction to Enthalpy 0.412207 Eh
Thermal correction to Gibbs Free Energy 0.334586 Eh
Sum of electronic and zero-point Energies -1319.463468 Eh
Sum of electronic and thermal Energies -1319.440373 Eh
Sum of electronic and thermal Enthalpies -1319.439429 Eh
Sum of electronic and thermal Free Energies -1319.517051 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2304 -0.3638 -0.4296 1.3530

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.2678 -145.7473 -141.3505 8.5412 -6.9252 -1.9593

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