GENERAL INFO

Title: 000188909
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117444
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 29 N 1 O 4 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: -1417.41999147 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1693 -1.1761 -0.0728 4.3327

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.0916 -162.2317 -143.6771 -33.4743 12.3189 -2.4864

JOB |

Energies

Energy Value Units
SCF Done: -1417.41990967 Eh
Zero-point correction 0.432947 Eh
Thermal correction to Energy 0.460100 Eh
Thermal correction to Enthalpy 0.461044 Eh
Thermal correction to Gibbs Free Energy 0.371428 Eh
Sum of electronic and zero-point Energies -1416.986962 Eh
Sum of electronic and thermal Energies -1416.959810 Eh
Sum of electronic and thermal Enthalpies -1416.958866 Eh
Sum of electronic and thermal Free Energies -1417.048481 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2088 1.0294 0.0360 4.3330

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.6374 -158.9010 -145.5871 35.5442 -6.8680 -3.4428

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