GENERAL INFO

Title: 000290093
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182860
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H12O6S
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: -1388.63486923 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9444 0.7214 2.8039 3.0453

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.8851 -114.8590 -139.6710 -1.1596 5.0364 -0.8997

JOB |

Energies

Energy Value Units
SCF Done: -1388.63486188 Eh
Zero-point correction 0.232240 Eh
Thermal correction to Energy 0.252600 Eh
Thermal correction to Enthalpy 0.253544 Eh
Thermal correction to Gibbs Free Energy 0.181383 Eh
Sum of electronic and zero-point Energies -1388.402622 Eh
Sum of electronic and thermal Energies -1388.382262 Eh
Sum of electronic and thermal Enthalpies -1388.381318 Eh
Sum of electronic and thermal Free Energies -1388.453479 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9512 0.9032 -2.7483 3.0453

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.9357 -114.8162 -139.5487 1.0521 5.2706 2.4220

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