GENERAL INFO

Title: 000003916
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1641
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: -1319.85169730 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2101 0.3000 -0.5269 1.3535

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.8253 -146.1134 -142.4565 8.2406 5.4420 1.5104

JOB |

Energies

Energy Value Units
SCF Done: -1319.85163712 Eh
Zero-point correction 0.388167 Eh
Thermal correction to Energy 0.411263 Eh
Thermal correction to Enthalpy 0.412207 Eh
Thermal correction to Gibbs Free Energy 0.334576 Eh
Sum of electronic and zero-point Energies -1319.463470 Eh
Sum of electronic and thermal Energies -1319.440374 Eh
Sum of electronic and thermal Enthalpies -1319.439430 Eh
Sum of electronic and thermal Free Energies -1319.517061 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2304 -0.3653 -0.4291 1.3533

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.3006 -145.7115 -141.3551 8.5819 -6.9213 -1.9730

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