GENERAL INFO

Title: 000220178
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133656
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H18N4O10S2
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: -2537.94178533 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1547 1.1702 -4.4111 5.5479

Quadrupole moment

XX YY ZZ XY XZ YZ
-271.6145 -258.7964 -231.7464 -23.2638 -24.0045 -7.2655

JOB |

Energies

Energy Value Units
SCF Done: -2537.94174675 Eh
Zero-point correction 0.374510 Eh
Thermal correction to Energy 0.409695 Eh
Thermal correction to Enthalpy 0.410639 Eh
Thermal correction to Gibbs Free Energy 0.298871 Eh
Sum of electronic and zero-point Energies -2537.567237 Eh
Sum of electronic and thermal Energies -2537.532052 Eh
Sum of electronic and thermal Enthalpies -2537.531108 Eh
Sum of electronic and thermal Free Energies -2537.642875 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6192 -0.2330 4.8836 5.5465

Quadrupole moment

XX YY ZZ XY XZ YZ
-286.5614 -248.3807 -226.1356 21.0843 -14.6604 -5.8211

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