GENERAL INFO

Title: 000242660
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145884
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H15N5O2S
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: -1249.30571236 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7832 -4.6097 0.0505 5.9636

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.5704 -117.4900 -119.9217 -18.4439 4.1521 -1.0258

JOB |

Energies

Energy Value Units
SCF Done: -1249.30570925 Eh
Zero-point correction 0.261861 Eh
Thermal correction to Energy 0.281412 Eh
Thermal correction to Enthalpy 0.282357 Eh
Thermal correction to Gibbs Free Energy 0.210010 Eh
Sum of electronic and zero-point Energies -1249.043848 Eh
Sum of electronic and thermal Energies -1249.024297 Eh
Sum of electronic and thermal Enthalpies -1249.023353 Eh
Sum of electronic and thermal Free Energies -1249.095699 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8031 4.5757 -0.4034 5.9635

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.9514 -116.7065 -120.0248 -18.1542 -2.8076 0.9223

Report data Creative Commons License
This HTML file Creative Commons License