GENERAL INFO

Title: 000230903
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135490
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H24N2O5S
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: -1506.16696147 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2661 3.8356 1.4950 4.6991

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.5843 -138.1007 -156.1605 11.6074 -10.6326 -6.6095

JOB |

Energies

Energy Value Units
SCF Done: -1506.16693005 Eh
Zero-point correction 0.383392 Eh
Thermal correction to Energy 0.410751 Eh
Thermal correction to Enthalpy 0.411695 Eh
Thermal correction to Gibbs Free Energy 0.320735 Eh
Sum of electronic and zero-point Energies -1505.783538 Eh
Sum of electronic and thermal Energies -1505.756179 Eh
Sum of electronic and thermal Enthalpies -1505.755235 Eh
Sum of electronic and thermal Free Energies -1505.846195 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6546 -3.8063 -0.7460 4.7001

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.6011 -142.8101 -153.4024 -7.8033 13.5827 -8.2273

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