GENERAL INFO

Title: 000232630
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138982
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H9N3O4S
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: -1324.50730061 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0222 -3.0109 0.3916 7.6505

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.5669 -142.2024 -109.4589 -12.6374 7.8256 -2.9935

JOB |

Energies

Energy Value Units
SCF Done: -1324.50727082 Eh
Zero-point correction 0.197795 Eh
Thermal correction to Energy 0.215352 Eh
Thermal correction to Enthalpy 0.216296 Eh
Thermal correction to Gibbs Free Energy 0.150153 Eh
Sum of electronic and zero-point Energies -1324.309476 Eh
Sum of electronic and thermal Energies -1324.291919 Eh
Sum of electronic and thermal Enthalpies -1324.290975 Eh
Sum of electronic and thermal Free Energies -1324.357118 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0450 -2.4271 1.7337 7.6504

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.8624 -143.2521 -107.6592 -11.8912 5.6223 1.5117

Report data Creative Commons License
This HTML file Creative Commons License