GENERAL INFO

Title: 000104867
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86985
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 26 N 2 O 5 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: -1507.49017213 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1755 3.5334 -3.3179 5.3128

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.1787 -154.5083 -145.1419 -22.0040 -16.0137 -5.7528

JOB |

Energies

Energy Value Units
SCF Done: -1507.49011841 Eh
Zero-point correction 0.405704 Eh
Thermal correction to Energy 0.434375 Eh
Thermal correction to Enthalpy 0.435319 Eh
Thermal correction to Gibbs Free Energy 0.339186 Eh
Sum of electronic and zero-point Energies -1507.084414 Eh
Sum of electronic and thermal Energies -1507.055744 Eh
Sum of electronic and thermal Enthalpies -1507.054799 Eh
Sum of electronic and thermal Free Energies -1507.150932 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2322 4.1578 2.4402 5.3127

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.6949 -151.4025 -149.5369 18.6410 -19.6690 7.5848

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