GENERAL INFO

Title: 000130458
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76677
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 24 N 2 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1619.38438333 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.5660 -2.4745 2.5641 9.2776

Quadrupole moment

XX YY ZZ XY XZ YZ
-221.6172 -146.4868 -158.3403 8.7209 -4.3633 9.5906

JOB |

Energies

Energy Value Units
SCF Done: -1619.38437907 Eh
Zero-point correction 0.396648 Eh
Thermal correction to Energy 0.423941 Eh
Thermal correction to Enthalpy 0.424885 Eh
Thermal correction to Gibbs Free Energy 0.336350 Eh
Sum of electronic and zero-point Energies -1618.987731 Eh
Sum of electronic and thermal Energies -1618.960438 Eh
Sum of electronic and thermal Enthalpies -1618.959494 Eh
Sum of electronic and thermal Free Energies -1619.048029 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.6394 -2.5425 2.2297 9.2777

Quadrupole moment

XX YY ZZ XY XZ YZ
-217.7163 -146.3990 -159.1295 7.1252 -7.8288 9.8413

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