GENERAL INFO

Title: 000273873
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170279
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H9N5O5S
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: -1547.00234617 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4219 -3.9779 -1.6575 5.5027

Quadrupole moment

XX YY ZZ XY XZ YZ
-245.0189 -153.5811 -143.6467 18.4841 7.5433 1.4370

JOB |

Energies

Energy Value Units
SCF Done: -1547.00234720 Eh
Zero-point correction 0.214386 Eh
Thermal correction to Energy 0.236282 Eh
Thermal correction to Enthalpy 0.237227 Eh
Thermal correction to Gibbs Free Energy 0.158268 Eh
Sum of electronic and zero-point Energies -1546.787962 Eh
Sum of electronic and thermal Energies -1546.766065 Eh
Sum of electronic and thermal Enthalpies -1546.765121 Eh
Sum of electronic and thermal Free Energies -1546.844079 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4103 -3.9663 -1.7084 5.5027

Quadrupole moment

XX YY ZZ XY XZ YZ
-246.8243 -153.4537 -143.2657 17.8167 5.9421 1.9318

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