GENERAL INFO

Title: 000153307
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98312
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 12 O 6 S 1
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: -1540.98250539 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9903 -0.0034 -2.2488 4.5804

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.9179 -138.2777 -152.0523 -0.0012 1.8390 0.0174

JOB |

Energies

Energy Value Units
SCF Done: -1540.98250808 Eh
Zero-point correction 0.259243 Eh
Thermal correction to Energy 0.280321 Eh
Thermal correction to Enthalpy 0.281265 Eh
Thermal correction to Gibbs Free Energy 0.207010 Eh
Sum of electronic and zero-point Energies -1540.723265 Eh
Sum of electronic and thermal Energies -1540.702187 Eh
Sum of electronic and thermal Enthalpies -1540.701243 Eh
Sum of electronic and thermal Free Energies -1540.775498 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0367 -0.0031 2.1638 4.5801

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.5359 -138.2769 -152.0966 0.0038 0.8337 -0.0102

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