GENERAL INFO

Title: 000286349
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178593
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H24N4O3S
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: -1389.09794654 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0540 3.2983 -4.6595 5.8052

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.9006 -156.4873 -144.4147 21.5720 -6.2757 1.2887

JOB |

Energies

Energy Value Units
SCF Done: -1389.09807825 Eh
Zero-point correction 0.378504 Eh
Thermal correction to Energy 0.400626 Eh
Thermal correction to Enthalpy 0.401570 Eh
Thermal correction to Gibbs Free Energy 0.325842 Eh
Sum of electronic and zero-point Energies -1388.719575 Eh
Sum of electronic and thermal Energies -1388.697452 Eh
Sum of electronic and thermal Enthalpies -1388.696508 Eh
Sum of electronic and thermal Free Energies -1388.772236 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8811 5.7307 -0.2885 5.8052

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.3012 -149.4837 -145.2629 17.4386 18.2877 -6.3701

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