GENERAL INFO

Title: 000054690
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34697
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: -1507.50890473 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2668 1.9667 2.6739 3.5528

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.7151 -135.4571 -146.5525 9.1208 4.9577 -6.8495

JOB |

Energies

Energy Value Units
SCF Done: -1507.50876645 Eh
Zero-point correction 0.406851 Eh
Thermal correction to Energy 0.434440 Eh
Thermal correction to Enthalpy 0.435384 Eh
Thermal correction to Gibbs Free Energy 0.347300 Eh
Sum of electronic and zero-point Energies -1507.101915 Eh
Sum of electronic and thermal Energies -1507.074327 Eh
Sum of electronic and thermal Enthalpies -1507.073383 Eh
Sum of electronic and thermal Free Energies -1507.161466 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3964 2.9107 -1.9988 3.5532

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.9836 -157.3233 -144.7509 -23.7821 -5.7520 3.7139

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