GENERAL INFO

Title: 000238658
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145379
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H23NO6S
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: -1526.02133163 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4826 -7.7401 -1.3136 9.0404

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.8303 -152.3408 -146.1747 14.2146 6.0922 3.1151

JOB |

Energies

Energy Value Units
SCF Done: -1526.02125888 Eh
Zero-point correction 0.370316 Eh
Thermal correction to Energy 0.396135 Eh
Thermal correction to Enthalpy 0.397080 Eh
Thermal correction to Gibbs Free Energy 0.311429 Eh
Sum of electronic and zero-point Energies -1525.650943 Eh
Sum of electronic and thermal Energies -1525.625124 Eh
Sum of electronic and thermal Enthalpies -1525.624179 Eh
Sum of electronic and thermal Free Energies -1525.709830 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4659 6.5727 4.3106 9.0402

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.8766 -149.3704 -149.4025 11.5488 11.5498 -1.1656

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