GENERAL INFO

Title: 000241896
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146855
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H19N5O4S
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: -1478.06985986 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5301 -2.6794 -1.9336 3.6414

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.5411 -136.5260 -142.1856 11.5792 7.5875 -1.9076

JOB |

Energies

Energy Value Units
SCF Done: -1478.06976139 Eh
Zero-point correction 0.327128 Eh
Thermal correction to Energy 0.350242 Eh
Thermal correction to Enthalpy 0.351186 Eh
Thermal correction to Gibbs Free Energy 0.272485 Eh
Sum of electronic and zero-point Energies -1477.742633 Eh
Sum of electronic and thermal Energies -1477.719519 Eh
Sum of electronic and thermal Enthalpies -1477.718575 Eh
Sum of electronic and thermal Free Energies -1477.797276 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5490 3.2653 0.4440 3.6412

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.9438 -139.3345 -139.6097 -13.0129 -1.3241 -3.9713

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