GENERAL INFO

Title: 000217739
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132181
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H20N6OS
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: -1383.94687629 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4456 0.6371 2.6820 5.2309

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.5772 -127.5830 -153.6768 12.0777 28.2285 -6.5683

JOB |

Energies

Energy Value Units
SCF Done: -1383.94687116 Eh
Zero-point correction 0.345074 Eh
Thermal correction to Energy 0.365704 Eh
Thermal correction to Enthalpy 0.366648 Eh
Thermal correction to Gibbs Free Energy 0.293218 Eh
Sum of electronic and zero-point Energies -1383.601797 Eh
Sum of electronic and thermal Energies -1383.581167 Eh
Sum of electronic and thermal Enthalpies -1383.580223 Eh
Sum of electronic and thermal Free Energies -1383.653653 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7035 0.2922 -2.2690 5.2304

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.8979 -125.7712 -148.4710 -9.3223 26.5437 3.5710

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