GENERAL INFO

Title: 000216915
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125954
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H7N3O3S2
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: -1646.12396987 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1481 1.1964 0.0341 3.3680

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.4044 -126.5893 -131.8608 -36.1794 0.1434 -0.2095

JOB |

Energies

Energy Value Units
SCF Done: -1646.12397157 Eh
Zero-point correction 0.170392 Eh
Thermal correction to Energy 0.187854 Eh
Thermal correction to Enthalpy 0.188798 Eh
Thermal correction to Gibbs Free Energy 0.119626 Eh
Sum of electronic and zero-point Energies -1645.953580 Eh
Sum of electronic and thermal Energies -1645.936118 Eh
Sum of electronic and thermal Enthalpies -1645.935174 Eh
Sum of electronic and thermal Free Energies -1646.004346 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1456 -1.2035 0.0050 3.3680

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.1808 -126.9832 -131.8650 -36.4994 0.0131 0.0069

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