GENERAL INFO

Title: 000242272
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146155
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H16N2O6S
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: -1690.80197195 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0328 -3.4539 -1.9684 4.1074

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.6906 -162.0671 -170.6372 1.3971 1.7197 6.2043

JOB |

Energies

Energy Value Units
SCF Done: -1690.80188559 Eh
Zero-point correction 0.319183 Eh
Thermal correction to Energy 0.345086 Eh
Thermal correction to Enthalpy 0.346030 Eh
Thermal correction to Gibbs Free Energy 0.259543 Eh
Sum of electronic and zero-point Energies -1690.482703 Eh
Sum of electronic and thermal Energies -1690.456799 Eh
Sum of electronic and thermal Enthalpies -1690.455855 Eh
Sum of electronic and thermal Free Energies -1690.542342 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2714 1.7046 -1.8038 4.1062

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.4066 -161.5223 -171.8692 -2.0195 3.1957 -3.7714

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