GENERAL INFO

Title: 000250721
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155615
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H9N3O3S
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: -1097.34742895 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4879 -3.2688 -1.0239 3.4600

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.2188 -100.3077 -92.4272 -0.5945 4.1260 -2.6452

JOB |

Energies

Energy Value Units
SCF Done: -1097.34741571 Eh
Zero-point correction 0.173728 Eh
Thermal correction to Energy 0.187739 Eh
Thermal correction to Enthalpy 0.188684 Eh
Thermal correction to Gibbs Free Energy 0.132996 Eh
Sum of electronic and zero-point Energies -1097.173687 Eh
Sum of electronic and thermal Energies -1097.159676 Eh
Sum of electronic and thermal Enthalpies -1097.158732 Eh
Sum of electronic and thermal Free Energies -1097.214420 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2459 3.3110 0.9737 3.4600

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.2189 -99.7285 -92.2470 1.3701 -4.0878 -2.0560

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