GENERAL INFO

Title: 000216910
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125956
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H7N3O4S
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: -1323.27793775 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6908 -2.6123 0.3639 7.1919

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.1482 -118.7202 -123.2876 -0.2320 -0.2657 -0.4259

JOB |

Energies

Energy Value Units
SCF Done: -1323.27794805 Eh
Zero-point correction 0.173133 Eh
Thermal correction to Energy 0.190153 Eh
Thermal correction to Enthalpy 0.191097 Eh
Thermal correction to Gibbs Free Energy 0.124292 Eh
Sum of electronic and zero-point Energies -1323.104815 Eh
Sum of electronic and thermal Energies -1323.087795 Eh
Sum of electronic and thermal Enthalpies -1323.086851 Eh
Sum of electronic and thermal Free Energies -1323.153656 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6922 2.6329 -0.0110 7.1916

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.8416 -118.2397 -123.3231 -1.6205 -0.1199 0.0072

Report data Creative Commons License
This HTML file Creative Commons License