GENERAL INFO

Title: 000270098
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173899
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H25NO4S
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: -1414.99963797 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5983 -4.0434 -3.0308 8.3110

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.0162 -145.9187 -148.0291 30.5581 6.2333 -1.2404

JOB |

Energies

Energy Value Units
SCF Done: -1414.99953643 Eh
Zero-point correction 0.395989 Eh
Thermal correction to Energy 0.419372 Eh
Thermal correction to Enthalpy 0.420316 Eh
Thermal correction to Gibbs Free Energy 0.341413 Eh
Sum of electronic and zero-point Energies -1414.603547 Eh
Sum of electronic and thermal Energies -1414.580164 Eh
Sum of electronic and thermal Enthalpies -1414.579220 Eh
Sum of electronic and thermal Free Energies -1414.658123 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7191 -0.2268 4.8865 8.3112

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.0876 -145.4529 -147.9376 -15.0416 26.3338 -1.8024

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