GENERAL INFO

Title: 000273727
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170390
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H20O8S
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: -1543.67538066 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2538 -4.2755 1.6972 6.2654

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.1747 -144.2526 -153.5812 3.6155 18.9196 -0.0012

JOB |

Energies

Energy Value Units
SCF Done: -1543.67537562 Eh
Zero-point correction 0.331038 Eh
Thermal correction to Energy 0.354885 Eh
Thermal correction to Enthalpy 0.355829 Eh
Thermal correction to Gibbs Free Energy 0.276934 Eh
Sum of electronic and zero-point Energies -1543.344338 Eh
Sum of electronic and thermal Energies -1543.320491 Eh
Sum of electronic and thermal Enthalpies -1543.319546 Eh
Sum of electronic and thermal Free Energies -1543.398442 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0171 -2.4401 4.1424 6.2650

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.9036 -149.6686 -144.8330 20.9106 5.3431 -2.0416

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