GENERAL INFO

Title: 000262329
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168545
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H16N2O10S2
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: -2579.16914679 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0039 0.0012 -3.3314 3.3314

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.7052 -257.9561 -240.1496 -20.6746 0.0247 0.0305

JOB |

Energies

Energy Value Units
SCF Done: -2579.16911659 Eh
Zero-point correction 0.356981 Eh
Thermal correction to Energy 0.392639 Eh
Thermal correction to Enthalpy 0.393583 Eh
Thermal correction to Gibbs Free Energy 0.280897 Eh
Sum of electronic and zero-point Energies -2578.812135 Eh
Sum of electronic and thermal Energies -2578.776478 Eh
Sum of electronic and thermal Enthalpies -2578.775533 Eh
Sum of electronic and thermal Free Energies -2578.888219 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0043 -3.3306 -0.0063 3.3306

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.4447 -239.3516 -253.2047 -0.0152 36.0482 -0.0027

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