GENERAL INFO

Title: 000243957
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147303
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: -1249.30624519 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3942 4.7581 0.2625 5.8506

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.1691 -118.5111 -119.6468 -16.0681 2.3334 -0.4994

JOB |

Energies

Energy Value Units
SCF Done: -1249.30621484 Eh
Zero-point correction 0.261447 Eh
Thermal correction to Energy 0.280892 Eh
Thermal correction to Enthalpy 0.281836 Eh
Thermal correction to Gibbs Free Energy 0.210711 Eh
Sum of electronic and zero-point Energies -1249.044768 Eh
Sum of electronic and thermal Energies -1249.025323 Eh
Sum of electronic and thermal Enthalpies -1249.024379 Eh
Sum of electronic and thermal Free Energies -1249.095504 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3389 4.8041 0.0132 5.8505

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.8226 -118.5036 -119.5371 14.6856 3.7774 0.2638

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