GENERAL INFO

Title: 000279688
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175246
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H22N2O5S
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: -1504.92571922 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2771 4.7494 -0.3200 4.9286

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.5549 -160.8794 -146.7009 2.0418 0.5342 6.0211

JOB |

Energies

Energy Value Units
SCF Done: -1504.92554961 Eh
Zero-point correction 0.366208 Eh
Thermal correction to Energy 0.389080 Eh
Thermal correction to Enthalpy 0.390024 Eh
Thermal correction to Gibbs Free Energy 0.309986 Eh
Sum of electronic and zero-point Energies -1504.559342 Eh
Sum of electronic and thermal Energies -1504.536469 Eh
Sum of electronic and thermal Enthalpies -1504.535525 Eh
Sum of electronic and thermal Free Energies -1504.615564 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1712 4.9113 0.3868 4.9295

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.3971 -159.8288 -145.3824 6.5764 0.0742 3.3375

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