GENERAL INFO

Title: 000267802
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164942
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H20N6O4S
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: -1609.33147883 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5581 6.1333 3.3792 7.4552

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.3049 -140.1473 -157.6328 11.9954 4.6828 -6.0254

JOB |

Energies

Energy Value Units
SCF Done: -1609.33149181 Eh
Zero-point correction 0.351311 Eh
Thermal correction to Energy 0.379234 Eh
Thermal correction to Enthalpy 0.380178 Eh
Thermal correction to Gibbs Free Energy 0.287280 Eh
Sum of electronic and zero-point Energies -1608.980181 Eh
Sum of electronic and thermal Energies -1608.952258 Eh
Sum of electronic and thermal Enthalpies -1608.951314 Eh
Sum of electronic and thermal Free Energies -1609.044212 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9451 -7.3067 1.1409 7.4553

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.3016 -137.3789 -151.8797 8.5803 -2.7401 9.4005

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