GENERAL INFO

Title: 000287562
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184812
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H12N2O6S2
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: -1971.95225890 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2821 -6.9527 -0.6448 7.3460

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.1850 -150.9349 -182.4240 4.9565 -3.7475 -7.0879

JOB |

Energies

Energy Value Units
SCF Done: -1971.95225495 Eh
Zero-point correction 0.256766 Eh
Thermal correction to Energy 0.280406 Eh
Thermal correction to Enthalpy 0.281351 Eh
Thermal correction to Gibbs Free Energy 0.202373 Eh
Sum of electronic and zero-point Energies -1971.695489 Eh
Sum of electronic and thermal Energies -1971.671849 Eh
Sum of electronic and thermal Enthalpies -1971.670904 Eh
Sum of electronic and thermal Free Energies -1971.749882 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6604 6.7301 -1.2628 7.3462

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.9549 -147.6815 -183.3524 4.7539 2.3803 2.9442

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