GENERAL INFO

Title: 000251006
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155408
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H24N6OS
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: -1386.44823723 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8648 3.7217 -1.8201 7.1805

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.9652 -148.2186 -154.2908 6.9566 -3.3160 8.9990

JOB |

Energies

Energy Value Units
SCF Done: -1386.44811646 Eh
Zero-point correction 0.386760 Eh
Thermal correction to Energy 0.410922 Eh
Thermal correction to Enthalpy 0.411866 Eh
Thermal correction to Gibbs Free Energy 0.327572 Eh
Sum of electronic and zero-point Energies -1386.061356 Eh
Sum of electronic and thermal Energies -1386.037195 Eh
Sum of electronic and thermal Enthalpies -1386.036251 Eh
Sum of electronic and thermal Free Energies -1386.120545 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8971 -1.3896 -1.4337 7.1803

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.8755 -144.7760 -152.2849 5.2437 6.5286 -8.0820

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