GENERAL INFO

Title: 000250535
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156035
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H27NO4S
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: -1302.00688064 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3195 -2.4313 -1.2538 2.7542

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.2056 -149.0462 -138.6385 1.7946 3.7899 -1.7883

JOB |

Energies

Energy Value Units
SCF Done: -1302.00684583 Eh
Zero-point correction 0.399051 Eh
Thermal correction to Energy 0.422320 Eh
Thermal correction to Enthalpy 0.423264 Eh
Thermal correction to Gibbs Free Energy 0.342848 Eh
Sum of electronic and zero-point Energies -1301.607795 Eh
Sum of electronic and thermal Energies -1301.584526 Eh
Sum of electronic and thermal Enthalpies -1301.583581 Eh
Sum of electronic and thermal Free Energies -1301.663998 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3881 1.1205 2.4856 2.7540

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.3277 -142.1847 -143.2838 -0.6185 -4.7413 -3.7141

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