GENERAL INFO

Title: 000259739
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160025
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H11N3O6S
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: -1399.87749330 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.3613 2.3985 2.2423 8.0604

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.3769 -122.9035 -135.3464 6.2432 -7.7008 -7.6027

JOB |

Energies

Energy Value Units
SCF Done: -1399.87751000 Eh
Zero-point correction 0.215733 Eh
Thermal correction to Energy 0.235344 Eh
Thermal correction to Enthalpy 0.236288 Eh
Thermal correction to Gibbs Free Energy 0.164964 Eh
Sum of electronic and zero-point Energies -1399.661777 Eh
Sum of electronic and thermal Energies -1399.642166 Eh
Sum of electronic and thermal Enthalpies -1399.641222 Eh
Sum of electronic and thermal Free Energies -1399.712546 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.9311 -1.4101 -0.2706 8.0600

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.7435 -139.0029 -118.0009 -6.8135 5.8754 -5.1584

Report data Creative Commons License
This HTML file Creative Commons License