GENERAL INFO

Title: 000171439
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108024
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 25 N 3 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: -1299.03627972 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9773 -2.6715 -0.6689 4.0557

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.4094 -135.9715 -129.8575 -5.0053 -1.4058 -1.5788

JOB |

Energies

Energy Value Units
SCF Done: -1299.03621502 Eh
Zero-point correction 0.394382 Eh
Thermal correction to Energy 0.414835 Eh
Thermal correction to Enthalpy 0.415780 Eh
Thermal correction to Gibbs Free Energy 0.343599 Eh
Sum of electronic and zero-point Energies -1298.641833 Eh
Sum of electronic and thermal Energies -1298.621380 Eh
Sum of electronic and thermal Enthalpies -1298.620435 Eh
Sum of electronic and thermal Free Energies -1298.692616 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1942 2.3394 0.8810 4.0561

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.2127 -134.0267 -130.1584 3.2668 0.9730 -1.7614

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