GENERAL INFO

Title: 000230360
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140871
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H14N2O6S
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: -1537.20730435 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.7503 -2.8098 -2.8559 8.7246

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.1923 -176.7230 -141.8915 15.5426 8.9309 -4.6744

JOB |

Energies

Energy Value Units
SCF Done: -1537.20727600 Eh
Zero-point correction 0.272318 Eh
Thermal correction to Energy 0.295385 Eh
Thermal correction to Enthalpy 0.296329 Eh
Thermal correction to Gibbs Free Energy 0.216161 Eh
Sum of electronic and zero-point Energies -1536.934958 Eh
Sum of electronic and thermal Energies -1536.911891 Eh
Sum of electronic and thermal Enthalpies -1536.910947 Eh
Sum of electronic and thermal Free Energies -1536.991115 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.8167 -2.6674 -2.8107 8.7244

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.0780 -177.2285 -141.6809 15.1791 8.5884 -4.1208

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