GENERAL INFO

Title: 000250767
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155552
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H19N3O5S
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: -1443.79465688 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4408 5.0468 -0.3226 5.0762

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.5515 -147.0317 -138.3650 1.3006 9.6603 -0.3734

JOB |

Energies

Energy Value Units
SCF Done: -1443.79466425 Eh
Zero-point correction 0.318484 Eh
Thermal correction to Energy 0.342350 Eh
Thermal correction to Enthalpy 0.343294 Eh
Thermal correction to Gibbs Free Energy 0.263596 Eh
Sum of electronic and zero-point Energies -1443.476181 Eh
Sum of electronic and thermal Energies -1443.452315 Eh
Sum of electronic and thermal Enthalpies -1443.451370 Eh
Sum of electronic and thermal Free Energies -1443.531069 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5556 4.6986 1.1282 5.0763

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.2446 -148.3805 -137.9101 0.2508 9.3818 0.9044

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