GENERAL INFO

Title: 000080120
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51187
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 28 H 16 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: -2731.66106136 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 0.0023 -6.1893 6.1893

Quadrupole moment

XX YY ZZ XY XZ YZ
-245.8455 -223.2851 -269.6379 -18.5058 -0.0115 0.0019

JOB |

Energies

Energy Value Units
SCF Done: -2731.66115281 Eh
Zero-point correction 0.386254 Eh
Thermal correction to Energy 0.422909 Eh
Thermal correction to Enthalpy 0.423853 Eh
Thermal correction to Gibbs Free Energy 0.315650 Eh
Sum of electronic and zero-point Energies -2731.274899 Eh
Sum of electronic and thermal Energies -2731.238244 Eh
Sum of electronic and thermal Enthalpies -2731.237300 Eh
Sum of electronic and thermal Free Energies -2731.345503 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0004 0.0022 6.1892 6.1892

Quadrupole moment

XX YY ZZ XY XZ YZ
-248.6997 -220.4274 -267.3596 16.4255 -0.0115 -0.0022

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