GENERAL INFO

Title: 000291458
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181901
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: -1690.61026825 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9347 -1.7033 -3.6815 6.3880

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.5301 -148.6764 -166.1146 -14.2148 -7.6278 -6.6895

JOB |

Energies

Energy Value Units
SCF Done: -1690.61023219 Eh
Zero-point correction 0.315556 Eh
Thermal correction to Energy 0.340915 Eh
Thermal correction to Enthalpy 0.341859 Eh
Thermal correction to Gibbs Free Energy 0.257535 Eh
Sum of electronic and zero-point Energies -1690.294677 Eh
Sum of electronic and thermal Energies -1690.269317 Eh
Sum of electronic and thermal Enthalpies -1690.268373 Eh
Sum of electronic and thermal Free Energies -1690.352698 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8024 1.5434 3.9197 6.3882

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.8904 -147.8635 -165.7082 14.6028 6.9180 -4.9536

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