GENERAL INFO

Title: 000028519
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23188
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 26 H 18 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: -2547.31641599 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 4.6999 -0.0004 4.6999

Quadrupole moment

XX YY ZZ XY XZ YZ
-276.3819 -180.8193 -250.9837 -0.0009 24.9503 -0.0020

JOB |

Energies

Energy Value Units
SCF Done: -2547.31622774 Eh
Zero-point correction 0.381887 Eh
Thermal correction to Energy 0.415999 Eh
Thermal correction to Enthalpy 0.416943 Eh
Thermal correction to Gibbs Free Energy 0.314581 Eh
Sum of electronic and zero-point Energies -2546.934341 Eh
Sum of electronic and thermal Energies -2546.900229 Eh
Sum of electronic and thermal Enthalpies -2546.899284 Eh
Sum of electronic and thermal Free Energies -2547.001647 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 4.6991 -0.0002 4.6991

Quadrupole moment

XX YY ZZ XY XZ YZ
-289.8741 -180.9166 -237.4961 0.0085 9.8892 -0.0056

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