GENERAL INFO

Title: 000266540
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165826
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H11N3O2S
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: -1023.37921280 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4908 3.0157 1.3271 3.6164

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.7733 -92.6466 -92.3637 6.7868 -7.9000 4.5927

JOB |

Energies

Energy Value Units
SCF Done: -1023.37922314 Eh
Zero-point correction 0.187992 Eh
Thermal correction to Energy 0.202645 Eh
Thermal correction to Enthalpy 0.203589 Eh
Thermal correction to Gibbs Free Energy 0.144310 Eh
Sum of electronic and zero-point Energies -1023.191231 Eh
Sum of electronic and thermal Energies -1023.176578 Eh
Sum of electronic and thermal Enthalpies -1023.175634 Eh
Sum of electronic and thermal Free Energies -1023.234913 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1511 2.9805 -1.6945 3.6166

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.9318 -93.9686 -92.2899 -7.0452 -6.1432 -4.9822

Report data Creative Commons License
This HTML file Creative Commons License