GENERAL INFO

Title: 000086243
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53775
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 14 O 11 S 3
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: -2713.41074206 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9214 -0.5452 -2.3500 2.5824

Quadrupole moment

XX YY ZZ XY XZ YZ
-250.3167 -219.5376 -223.0107 22.2760 19.6755 3.3534

JOB |

Energies

Energy Value Units
SCF Done: -2713.41074119 Eh
Zero-point correction 0.294214 Eh
Thermal correction to Energy 0.326835 Eh
Thermal correction to Enthalpy 0.327779 Eh
Thermal correction to Gibbs Free Energy 0.225741 Eh
Sum of electronic and zero-point Energies -2713.116527 Eh
Sum of electronic and thermal Energies -2713.083906 Eh
Sum of electronic and thermal Enthalpies -2713.082962 Eh
Sum of electronic and thermal Free Energies -2713.185001 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9206 -0.0635 -2.4122 2.5827

Quadrupole moment

XX YY ZZ XY XZ YZ
-251.5900 -220.2662 -221.2996 16.1027 -24.6460 -4.1815

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