GENERAL INFO

Title: 000281342
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175905
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H9N7O2S
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: -1430.86292848 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2487 -2.1643 -3.7052 4.4690

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.5626 -125.4996 -152.0734 -28.1882 1.5852 -7.5211

JOB |

Energies

Energy Value Units
SCF Done: -1430.86289352 Eh
Zero-point correction 0.209025 Eh
Thermal correction to Energy 0.230547 Eh
Thermal correction to Enthalpy 0.231491 Eh
Thermal correction to Gibbs Free Energy 0.153992 Eh
Sum of electronic and zero-point Energies -1430.653869 Eh
Sum of electronic and thermal Energies -1430.632347 Eh
Sum of electronic and thermal Enthalpies -1430.631403 Eh
Sum of electronic and thermal Free Energies -1430.708901 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2343 2.6509 -2.8202 4.4691

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.2332 -143.7509 -143.7621 -33.3409 -8.6289 13.8556

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