GENERAL INFO

Title: 000104334
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83144
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 27 N 1 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1151.67957768 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9119 -6.1133 0.9564 8.5579

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.9399 -122.5038 -125.0639 -36.2050 6.0374 -0.1278

JOB |

Energies

Energy Value Units
SCF Done: -1151.67961680 Eh
Zero-point correction 0.385930 Eh
Thermal correction to Energy 0.409355 Eh
Thermal correction to Enthalpy 0.410300 Eh
Thermal correction to Gibbs Free Energy 0.328564 Eh
Sum of electronic and zero-point Energies -1151.293687 Eh
Sum of electronic and thermal Energies -1151.270261 Eh
Sum of electronic and thermal Enthalpies -1151.269317 Eh
Sum of electronic and thermal Free Energies -1151.351053 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9135 6.1752 -0.3692 8.5580

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.0754 -122.2771 -125.0140 36.0334 -2.2198 -0.2994

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