GENERAL INFO

Title: 000247540
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150090
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H26O9S2
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: -2324.68768705 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1041 -3.4636 -4.6215 6.1468

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.2651 -183.2475 -226.3271 -19.7874 11.3599 5.4280

JOB |

Energies

Energy Value Units
SCF Done: -2324.68753643 Eh
Zero-point correction 0.443915 Eh
Thermal correction to Energy 0.478017 Eh
Thermal correction to Enthalpy 0.478961 Eh
Thermal correction to Gibbs Free Energy 0.373347 Eh
Sum of electronic and zero-point Energies -2324.243622 Eh
Sum of electronic and thermal Energies -2324.209519 Eh
Sum of electronic and thermal Enthalpies -2324.208575 Eh
Sum of electronic and thermal Free Energies -2324.314190 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4870 4.2218 4.2116 6.1460

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.1364 -193.9302 -225.4287 -7.7562 -10.5339 10.6994

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