GENERAL INFO

Title: 000229229
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141753
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H19N3O5S
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: -1557.75453396 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3103 5.5719 -5.3513 7.8358

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.1669 -154.4274 -131.0107 -34.5501 17.5610 -1.3616

JOB |

Energies

Energy Value Units
SCF Done: -1557.75454212 Eh
Zero-point correction 0.330752 Eh
Thermal correction to Energy 0.357668 Eh
Thermal correction to Enthalpy 0.358612 Eh
Thermal correction to Gibbs Free Energy 0.270316 Eh
Sum of electronic and zero-point Energies -1557.423790 Eh
Sum of electronic and thermal Energies -1557.396874 Eh
Sum of electronic and thermal Enthalpies -1557.395930 Eh
Sum of electronic and thermal Free Energies -1557.484227 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2839 6.0735 4.3938 7.8364

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.7996 -137.3089 -154.3233 -23.4394 -29.4181 -7.7921

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