GENERAL INFO

Title: 000262331
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168529
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C26H22O6S2
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: -2249.11419369 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -6.3760 0.0016 6.3760

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.4808 -238.4505 -200.3458 0.0038 14.0090 0.0077

JOB |

Energies

Energy Value Units
SCF Done: -2249.11420473 Eh
Zero-point correction 0.409295 Eh
Thermal correction to Energy 0.441621 Eh
Thermal correction to Enthalpy 0.442565 Eh
Thermal correction to Gibbs Free Energy 0.337763 Eh
Sum of electronic and zero-point Energies -2248.704910 Eh
Sum of electronic and thermal Energies -2248.672583 Eh
Sum of electronic and thermal Enthalpies -2248.671639 Eh
Sum of electronic and thermal Free Energies -2248.776441 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0009 -6.3760 6.3760

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.7845 -200.0434 -232.2776 -15.3924 0.0005 -0.0058

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