GENERAL INFO

Title: 000160828
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101880
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 26 H 18 N 2 O 10 S 2
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: -2656.70291588 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5792 -0.2227 -0.0467 3.5864

Quadrupole moment

XX YY ZZ XY XZ YZ
-263.6016 -279.3840 -238.3063 1.1878 -0.2825 -0.2264

JOB |

Energies

Energy Value Units
SCF Done: -2656.70295941 Eh
Zero-point correction 0.395317 Eh
Thermal correction to Energy 0.431643 Eh
Thermal correction to Enthalpy 0.432587 Eh
Thermal correction to Gibbs Free Energy 0.325010 Eh
Sum of electronic and zero-point Energies -2656.307643 Eh
Sum of electronic and thermal Energies -2656.271317 Eh
Sum of electronic and thermal Enthalpies -2656.270373 Eh
Sum of electronic and thermal Free Energies -2656.377949 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5861 0.0218 0.0194 3.5862

Quadrupole moment

XX YY ZZ XY XZ YZ
-259.8397 -279.4576 -238.3179 0.1233 0.1348 0.8169

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