GENERAL INFO

Title: 000033787
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21797
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 28 H 22 O 6 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: -2325.18823926 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0013 -8.8415 -0.0014 8.8415

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.1650 -220.5408 -240.1850 0.0049 8.9556 0.0019

JOB |

Energies

Energy Value Units
SCF Done: -2325.18823991 Eh
Zero-point correction 0.422246 Eh
Thermal correction to Energy 0.456720 Eh
Thermal correction to Enthalpy 0.457665 Eh
Thermal correction to Gibbs Free Energy 0.350746 Eh
Sum of electronic and zero-point Energies -2324.765994 Eh
Sum of electronic and thermal Energies -2324.731519 Eh
Sum of electronic and thermal Enthalpies -2324.730575 Eh
Sum of electronic and thermal Free Energies -2324.837494 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0015 -8.8416 -0.0001 8.8416

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.7666 -215.1334 -239.5833 0.0060 10.4847 -0.0004

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