GENERAL INFO

Title: 000262314
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168532
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H11N3O5S
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: -1667.24631985 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3784 5.9071 0.2345 6.3722

Quadrupole moment

XX YY ZZ XY XZ YZ
-222.1887 -171.7162 -159.3685 -4.3961 2.6640 1.5001

JOB |

Energies

Energy Value Units
SCF Done: -1667.24618630 Eh
Zero-point correction 0.265156 Eh
Thermal correction to Energy 0.287781 Eh
Thermal correction to Enthalpy 0.288725 Eh
Thermal correction to Gibbs Free Energy 0.211106 Eh
Sum of electronic and zero-point Energies -1666.981031 Eh
Sum of electronic and thermal Energies -1666.958406 Eh
Sum of electronic and thermal Enthalpies -1666.957462 Eh
Sum of electronic and thermal Free Energies -1667.035080 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8065 -4.1834 0.0157 6.3721

Quadrupole moment

XX YY ZZ XY XZ YZ
-206.5426 -185.5663 -159.8899 -23.3368 5.4190 2.9978

Report data Creative Commons License
This HTML file Creative Commons License