GENERAL INFO

Title: 000263840
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167370
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H25NO6S
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: -1489.28691601 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1416 -1.5217 1.8894 2.4301

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.7664 -124.5600 -152.1601 4.1761 7.6162 -19.0697

JOB |

Energies

Energy Value Units
SCF Done: -1489.28681958 Eh
Zero-point correction 0.390219 Eh
Thermal correction to Energy 0.416027 Eh
Thermal correction to Enthalpy 0.416971 Eh
Thermal correction to Gibbs Free Energy 0.330647 Eh
Sum of electronic and zero-point Energies -1488.896601 Eh
Sum of electronic and thermal Energies -1488.870793 Eh
Sum of electronic and thermal Enthalpies -1488.869849 Eh
Sum of electronic and thermal Free Energies -1488.956173 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7525 1.3173 1.8990 2.4305

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.4954 -131.4425 -150.9354 10.3007 -0.4534 20.4044

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