GENERAL INFO

Title: 000088293
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56673
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: -1619.03910654 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5076 -0.3182 2.3881 2.4621

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.5134 -143.7140 -148.7035 2.5535 -4.3211 15.4829

JOB |

Energies

Energy Value Units
SCF Done: -1619.03917959 Eh
Zero-point correction 0.329995 Eh
Thermal correction to Energy 0.357938 Eh
Thermal correction to Enthalpy 0.358882 Eh
Thermal correction to Gibbs Free Energy 0.267602 Eh
Sum of electronic and zero-point Energies -1618.709185 Eh
Sum of electronic and thermal Energies -1618.681242 Eh
Sum of electronic and thermal Enthalpies -1618.680297 Eh
Sum of electronic and thermal Free Energies -1618.771578 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4282 0.2060 -2.4158 2.4620

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.0101 -139.3407 -151.5830 -1.6580 8.3895 12.2690

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