GENERAL INFO

Title: 000224977
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130598
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H13N3O6S2
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: -2027.19124116 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4619 1.9145 -0.2920 6.7458

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.1918 -210.5152 -191.8098 -13.7860 -5.6132 -8.2034

JOB |

Energies

Energy Value Units
SCF Done: -2027.19127860 Eh
Zero-point correction 0.270478 Eh
Thermal correction to Energy 0.295306 Eh
Thermal correction to Enthalpy 0.296250 Eh
Thermal correction to Gibbs Free Energy 0.215314 Eh
Sum of electronic and zero-point Energies -2026.920801 Eh
Sum of electronic and thermal Energies -2026.895973 Eh
Sum of electronic and thermal Enthalpies -2026.895029 Eh
Sum of electronic and thermal Free Energies -2026.975965 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4347 -1.7468 -1.0205 6.7453

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.7206 -212.3084 -189.0430 -19.1557 0.9144 -2.8261

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