GENERAL INFO

Title: 000285556
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179327
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C26H18N4O8S
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: -2217.82271266 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0036 -0.0121 6.2603 6.2603

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.7707 -286.0226 -255.2146 -18.4460 -0.0282 -0.0710

JOB |

Energies

Energy Value Units
SCF Done: -2217.82277384 Eh
Zero-point correction 0.398955 Eh
Thermal correction to Energy 0.432913 Eh
Thermal correction to Enthalpy 0.433857 Eh
Thermal correction to Gibbs Free Energy 0.326678 Eh
Sum of electronic and zero-point Energies -2217.423819 Eh
Sum of electronic and thermal Energies -2217.389861 Eh
Sum of electronic and thermal Enthalpies -2217.388916 Eh
Sum of electronic and thermal Free Energies -2217.496096 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0053 -0.0038 -6.2605 6.2605

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.5943 -269.1963 -253.5648 41.9590 -0.0210 0.0081

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