GENERAL INFO

Title: 000193696
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115848
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 26 N 3 O 2 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: -1374.39760427 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.3510 5.0533 -2.9746 13.6723

Quadrupole moment

XX YY ZZ XY XZ YZ
28.9300 -140.6075 -127.7463 19.7103 -17.4149 -1.6365

JOB |

Energies

Energy Value Units
SCF Done: -1374.39767702 Eh
Zero-point correction 0.408834 Eh
Thermal correction to Energy 0.433600 Eh
Thermal correction to Enthalpy 0.434545 Eh
Thermal correction to Gibbs Free Energy 0.354889 Eh
Sum of electronic and zero-point Energies -1373.988843 Eh
Sum of electronic and thermal Energies -1373.964077 Eh
Sum of electronic and thermal Enthalpies -1373.963132 Eh
Sum of electronic and thermal Free Energies -1374.042788 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.5539 -3.3947 2.3764 12.2745

Quadrupole moment

XX YY ZZ XY XZ YZ
25.6183 -127.2977 -145.2969 15.2322 -5.9085 -1.6600

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