GENERAL INFO

Title: 000273013
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170842
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H17N5O5S
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: -1552.06588965 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6356 -6.3018 1.4793 7.9618

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.2161 -135.5877 -148.1569 -4.3264 7.2170 -3.4729

JOB |

Energies

Energy Value Units
SCF Done: -1552.06577816 Eh
Zero-point correction 0.311527 Eh
Thermal correction to Energy 0.333878 Eh
Thermal correction to Enthalpy 0.334822 Eh
Thermal correction to Gibbs Free Energy 0.260358 Eh
Sum of electronic and zero-point Energies -1551.754251 Eh
Sum of electronic and thermal Energies -1551.731900 Eh
Sum of electronic and thermal Enthalpies -1551.730956 Eh
Sum of electronic and thermal Free Energies -1551.805420 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6963 -5.7088 2.9581 7.9621

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.2673 -138.1215 -146.9219 -2.2207 8.3698 -5.6673

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