GENERAL INFO

Title: 000254693
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157120
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H15N5O5S
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: -1474.69351180 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.7256 -1.5232 2.3769 10.1270

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.5700 -101.7659 -129.7087 -3.4355 9.1335 -0.9569

JOB |

Energies

Energy Value Units
SCF Done: -1474.69351673 Eh
Zero-point correction 0.275600 Eh
Thermal correction to Energy 0.297275 Eh
Thermal correction to Enthalpy 0.298220 Eh
Thermal correction to Gibbs Free Energy 0.224339 Eh
Sum of electronic and zero-point Energies -1474.417916 Eh
Sum of electronic and thermal Energies -1474.396241 Eh
Sum of electronic and thermal Enthalpies -1474.395297 Eh
Sum of electronic and thermal Free Energies -1474.469178 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.6972 -1.3149 2.6060 10.1270

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.5803 -101.6485 -129.9819 -8.3371 5.1368 0.1715

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