GENERAL INFO

Title: 000258592
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160918
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H17N5O3S
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: -1401.72688550 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4830 -0.3151 -2.3662 2.4355

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.8840 -143.8354 -138.6927 -14.7192 -1.2112 -5.9960

JOB |

Energies

Energy Value Units
SCF Done: -1401.72679588 Eh
Zero-point correction 0.301658 Eh
Thermal correction to Energy 0.321243 Eh
Thermal correction to Enthalpy 0.322188 Eh
Thermal correction to Gibbs Free Energy 0.252765 Eh
Sum of electronic and zero-point Energies -1401.425138 Eh
Sum of electronic and thermal Energies -1401.405553 Eh
Sum of electronic and thermal Enthalpies -1401.404608 Eh
Sum of electronic and thermal Free Energies -1401.474031 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5209 -0.4363 -2.3385 2.4352

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.7207 -148.0603 -137.6463 -11.9642 0.9601 -5.2318

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