GENERAL INFO

Title: 000270968
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169474
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: -1249.29250668 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6131 -2.5747 0.7603 3.7464

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.4347 -125.5421 -113.0723 5.6484 -7.2209 -5.6443

JOB |

Energies

Energy Value Units
SCF Done: -1249.29252391 Eh
Zero-point correction 0.262651 Eh
Thermal correction to Energy 0.282043 Eh
Thermal correction to Enthalpy 0.282987 Eh
Thermal correction to Gibbs Free Energy 0.211685 Eh
Sum of electronic and zero-point Energies -1249.029873 Eh
Sum of electronic and thermal Energies -1249.010481 Eh
Sum of electronic and thermal Enthalpies -1249.009537 Eh
Sum of electronic and thermal Free Energies -1249.080839 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5930 1.1657 2.4413 3.7473

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.6394 -124.3339 -114.5243 -1.2815 9.5271 -6.8934

Report data Creative Commons License
This HTML file Creative Commons License