GENERAL INFO

Title: 000086289
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53729
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 36 N 1 O 6 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: -1533.50834140 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.9031 -6.9255 0.5587 12.9287

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.9948 -111.2263 -151.6987 -9.3943 -2.0129 14.6183

JOB |

Energies

Energy Value Units
SCF Done: -1533.50836526 Eh
Zero-point correction 0.518059 Eh
Thermal correction to Energy 0.549181 Eh
Thermal correction to Enthalpy 0.550126 Eh
Thermal correction to Gibbs Free Energy 0.452771 Eh
Sum of electronic and zero-point Energies -1532.990306 Eh
Sum of electronic and thermal Energies -1532.959184 Eh
Sum of electronic and thermal Enthalpies -1532.958240 Eh
Sum of electronic and thermal Free Energies -1533.055595 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.8358 8.3024 -1.4158 12.9490

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.6866 -107.7334 -151.3895 11.4692 -1.8830 13.4489

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