GENERAL INFO

Title: 000201344
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119663
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 29 N 1 O 3 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: -1342.23155442 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6469 -7.5919 -0.0685 8.0404

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.0159 -167.4377 -135.9214 2.5253 -6.3051 8.9259

JOB |

Energies

Energy Value Units
SCF Done: -1342.23153897 Eh
Zero-point correction 0.431624 Eh
Thermal correction to Energy 0.456944 Eh
Thermal correction to Enthalpy 0.457888 Eh
Thermal correction to Gibbs Free Energy 0.374908 Eh
Sum of electronic and zero-point Energies -1341.799915 Eh
Sum of electronic and thermal Energies -1341.774595 Eh
Sum of electronic and thermal Enthalpies -1341.773651 Eh
Sum of electronic and thermal Free Energies -1341.856631 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7129 -7.6812 2.2676 8.0406

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.6754 -157.0386 -131.9828 -17.4506 -4.9270 3.5816

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