GENERAL INFO

Title: 000255743
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156283
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H24N4O2S
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: -1352.24537758 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9427 1.6787 -0.4507 5.2395

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.4877 -142.9326 -142.3409 -0.6060 -0.9736 -3.5666

JOB |

Energies

Energy Value Units
SCF Done: -1352.24536908 Eh
Zero-point correction 0.379544 Eh
Thermal correction to Energy 0.404513 Eh
Thermal correction to Enthalpy 0.405457 Eh
Thermal correction to Gibbs Free Energy 0.320703 Eh
Sum of electronic and zero-point Energies -1351.865825 Eh
Sum of electronic and thermal Energies -1351.840856 Eh
Sum of electronic and thermal Enthalpies -1351.839912 Eh
Sum of electronic and thermal Free Energies -1351.924666 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8657 1.8054 0.7205 5.2397

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.6380 -144.2353 -141.3832 -0.3393 -0.9766 3.3284

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