GENERAL INFO

Title: 000066543
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39441
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 16 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: -2055.24435745 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0172 7.8464 -0.0150 7.8465

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.7728 -194.5347 -162.5448 -0.0246 9.9312 0.0067

JOB |

Energies

Energy Value Units
SCF Done: -2055.24426676 Eh
Zero-point correction 0.317739 Eh
Thermal correction to Energy 0.344694 Eh
Thermal correction to Enthalpy 0.345638 Eh
Thermal correction to Gibbs Free Energy 0.260264 Eh
Sum of electronic and zero-point Energies -2054.926528 Eh
Sum of electronic and thermal Energies -2054.899573 Eh
Sum of electronic and thermal Enthalpies -2054.898629 Eh
Sum of electronic and thermal Free Energies -2054.984003 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0138 7.8463 0.0024 7.8463

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.3978 -191.2302 -160.9231 -0.0339 6.9679 -0.0578

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