GENERAL INFO

Title: 000251781
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154781
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H20O7S
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: -1506.59639126 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2268 -5.5791 -2.8252 7.5482

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.3840 -145.9491 -150.9233 9.1447 11.9763 -7.9034

JOB |

Energies

Energy Value Units
SCF Done: -1506.59629813 Eh
Zero-point correction 0.331535 Eh
Thermal correction to Energy 0.353966 Eh
Thermal correction to Enthalpy 0.354910 Eh
Thermal correction to Gibbs Free Energy 0.277537 Eh
Sum of electronic and zero-point Energies -1506.264763 Eh
Sum of electronic and thermal Energies -1506.242332 Eh
Sum of electronic and thermal Enthalpies -1506.241388 Eh
Sum of electronic and thermal Free Energies -1506.318761 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6263 6.6205 -0.0381 7.5487

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.4872 -147.8256 -145.6097 15.8722 -6.4708 7.5787

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