GENERAL INFO

Title: 000262326
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168539
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H15N3O6S2
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: -2180.66186863 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.9940 2.3783 -6.2640 15.5154

Quadrupole moment

XX YY ZZ XY XZ YZ
-210.8813 -189.6442 -198.7412 -22.2136 16.0513 -3.8797

JOB |

Energies

Energy Value Units
SCF Done: -2180.66188810 Eh
Zero-point correction 0.315255 Eh
Thermal correction to Energy 0.343556 Eh
Thermal correction to Enthalpy 0.344500 Eh
Thermal correction to Gibbs Free Energy 0.252470 Eh
Sum of electronic and zero-point Energies -2180.346633 Eh
Sum of electronic and thermal Energies -2180.318332 Eh
Sum of electronic and thermal Enthalpies -2180.317388 Eh
Sum of electronic and thermal Free Energies -2180.409418 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
14.1700 -2.0364 -5.9827 15.5155

Quadrupole moment

XX YY ZZ XY XZ YZ
-207.0485 -190.1080 -198.2569 -21.6563 -19.3445 3.8905

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