GENERAL INFO

Title: 000255749
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156277
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H26N4O2S
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: -1391.49033879 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3161 -1.0514 -0.0684 5.4195

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.4994 -150.8973 -145.6303 5.2855 -0.0754 0.1276

JOB |

Energies

Energy Value Units
SCF Done: -1391.49035430 Eh
Zero-point correction 0.407379 Eh
Thermal correction to Energy 0.434000 Eh
Thermal correction to Enthalpy 0.434945 Eh
Thermal correction to Gibbs Free Energy 0.346825 Eh
Sum of electronic and zero-point Energies -1391.082975 Eh
Sum of electronic and thermal Energies -1391.056354 Eh
Sum of electronic and thermal Enthalpies -1391.055410 Eh
Sum of electronic and thermal Free Energies -1391.143529 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3141 -1.0627 0.0437 5.4195

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.9279 -151.0891 -145.6354 -5.9917 -0.2021 -0.2181

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