GENERAL INFO

Title: 000087863
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56969
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 23 N 1 O 5 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: -1451.05250287 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1515 -1.4269 -1.1696 2.1748

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.1028 -139.0983 -140.8720 -6.3877 10.0166 -5.6147

JOB |

Energies

Energy Value Units
SCF Done: -1451.05251940 Eh
Zero-point correction 0.368458 Eh
Thermal correction to Energy 0.394372 Eh
Thermal correction to Enthalpy 0.395316 Eh
Thermal correction to Gibbs Free Energy 0.308017 Eh
Sum of electronic and zero-point Energies -1450.684061 Eh
Sum of electronic and thermal Energies -1450.658147 Eh
Sum of electronic and thermal Enthalpies -1450.657203 Eh
Sum of electronic and thermal Free Energies -1450.744503 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0790 -1.6864 0.8519 2.1758

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.2549 -141.1403 -137.9023 5.3395 11.0177 6.3423

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