GENERAL INFO

Title: 000264069
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167212
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H14O6S
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: -1427.89055696 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3373 6.6890 1.4067 6.9649

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.0459 -147.2324 -137.1377 19.7495 -5.3262 -5.8732

JOB |

Energies

Energy Value Units
SCF Done: -1427.89056429 Eh
Zero-point correction 0.260852 Eh
Thermal correction to Energy 0.282058 Eh
Thermal correction to Enthalpy 0.283002 Eh
Thermal correction to Gibbs Free Energy 0.210499 Eh
Sum of electronic and zero-point Energies -1427.629712 Eh
Sum of electronic and thermal Energies -1427.608507 Eh
Sum of electronic and thermal Enthalpies -1427.607562 Eh
Sum of electronic and thermal Free Energies -1427.680066 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5492 -6.6877 -1.1761 6.9649

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.8223 -148.4912 -136.5354 -21.6873 5.6157 -5.1454

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