GENERAL INFO

Title: 000153711
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98084
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 20 O 9 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: -1619.04027485 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1173 -0.2568 0.1767 1.1600

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.3381 -143.0494 -132.8983 -3.5321 -7.5240 2.7681

JOB |

Energies

Energy Value Units
SCF Done: -1619.04033121 Eh
Zero-point correction 0.331020 Eh
Thermal correction to Energy 0.358383 Eh
Thermal correction to Enthalpy 0.359327 Eh
Thermal correction to Gibbs Free Energy 0.271363 Eh
Sum of electronic and zero-point Energies -1618.709311 Eh
Sum of electronic and thermal Energies -1618.681948 Eh
Sum of electronic and thermal Enthalpies -1618.681004 Eh
Sum of electronic and thermal Free Energies -1618.768968 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1120 -0.2600 -0.2015 1.1597

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.5427 -139.7352 -135.8583 -3.6864 4.6837 7.2992

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