GENERAL INFO

Title: 000257570
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161742
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H10N4O5S
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: -1454.92716347 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7315 -1.7255 0.4068 2.4781

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.8080 -140.6601 -141.1597 13.5626 -4.0080 -2.9847

JOB |

Energies

Energy Value Units
SCF Done: -1454.92720668 Eh
Zero-point correction 0.216908 Eh
Thermal correction to Energy 0.236225 Eh
Thermal correction to Enthalpy 0.237169 Eh
Thermal correction to Gibbs Free Energy 0.167695 Eh
Sum of electronic and zero-point Energies -1454.710299 Eh
Sum of electronic and thermal Energies -1454.690982 Eh
Sum of electronic and thermal Enthalpies -1454.690038 Eh
Sum of electronic and thermal Free Energies -1454.759511 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7037 1.7945 0.1323 2.4779

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.0407 -138.3258 -142.7426 -12.4425 0.8920 -2.2258

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