GENERAL INFO

Title: 000225812
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134377
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H14N2O6S2
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: -2011.20328091 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7983 -3.1592 -0.1959 3.2644

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.0383 -179.5414 -185.6127 -12.1281 6.0814 -7.0737

JOB |

Energies

Energy Value Units
SCF Done: -2011.20327617 Eh
Zero-point correction 0.284516 Eh
Thermal correction to Energy 0.309834 Eh
Thermal correction to Enthalpy 0.310778 Eh
Thermal correction to Gibbs Free Energy 0.225238 Eh
Sum of electronic and zero-point Energies -2010.918761 Eh
Sum of electronic and thermal Energies -2010.893443 Eh
Sum of electronic and thermal Enthalpies -2010.892498 Eh
Sum of electronic and thermal Free Energies -2010.978039 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7975 -3.1504 0.3067 3.2642

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.0687 -178.9721 -185.9613 12.2081 6.2690 6.6394

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