GENERAL INFO

Title: 000074562
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42098
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 10 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: -1387.63900965 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3101 -2.8573 -1.4751 3.4722

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.1341 -110.0589 -127.8889 -9.8188 -8.7150 -1.0002

JOB |

Energies

Energy Value Units
SCF Done: -1387.63885217 Eh
Zero-point correction 0.212905 Eh
Thermal correction to Energy 0.230986 Eh
Thermal correction to Enthalpy 0.231931 Eh
Thermal correction to Gibbs Free Energy 0.164650 Eh
Sum of electronic and zero-point Energies -1387.425947 Eh
Sum of electronic and thermal Energies -1387.407866 Eh
Sum of electronic and thermal Enthalpies -1387.406921 Eh
Sum of electronic and thermal Free Energies -1387.474202 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5737 1.3950 -2.7633 3.4725

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.0537 -127.7126 -112.4179 8.0879 -12.7155 2.3365

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