GENERAL INFO

Title: 000220852
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133120
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H12N2O3S2
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: -1860.92931547 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.8765 -1.1451 -2.3456 9.2523

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.2757 -158.4329 -161.1748 22.4171 -8.2557 7.3713

JOB |

Energies

Energy Value Units
SCF Done: -1860.92935031 Eh
Zero-point correction 0.264773 Eh
Thermal correction to Energy 0.286493 Eh
Thermal correction to Enthalpy 0.287437 Eh
Thermal correction to Gibbs Free Energy 0.209828 Eh
Sum of electronic and zero-point Energies -1860.664577 Eh
Sum of electronic and thermal Energies -1860.642857 Eh
Sum of electronic and thermal Enthalpies -1860.641913 Eh
Sum of electronic and thermal Free Energies -1860.719522 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.6561 1.4566 -2.9283 9.2533

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.5494 -166.2434 -157.9554 27.4576 3.3494 -5.8072

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