GENERAL INFO

Title: 000092752
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59809
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 20 O 8 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: -2093.69876288 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 -0.0006 -5.1443 5.1443

Quadrupole moment

XX YY ZZ XY XZ YZ
-324.5120 -169.2350 -186.9246 -31.3343 0.0025 -0.0022

JOB |

Energies

Energy Value Units
SCF Done: -2093.69875236 Eh
Zero-point correction 0.345627 Eh
Thermal correction to Energy 0.377342 Eh
Thermal correction to Enthalpy 0.378286 Eh
Thermal correction to Gibbs Free Energy 0.276819 Eh
Sum of electronic and zero-point Energies -2093.353125 Eh
Sum of electronic and thermal Energies -2093.321410 Eh
Sum of electronic and thermal Enthalpies -2093.320466 Eh
Sum of electronic and thermal Free Energies -2093.421933 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0003 0.0006 -5.1443 5.1443

Quadrupole moment

XX YY ZZ XY XZ YZ
-323.8548 -169.8921 -185.1160 -32.9150 -0.0025 0.0018

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