GENERAL INFO

Title: 000254721
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157097
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H18O7S
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: -1429.27931572 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1478 -1.5211 5.2332 5.4518

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.6430 -138.2143 -137.4102 -6.9147 -0.5084 3.2638

JOB |

Energies

Energy Value Units
SCF Done: -1429.27923225 Eh
Zero-point correction 0.298505 Eh
Thermal correction to Energy 0.320991 Eh
Thermal correction to Enthalpy 0.321935 Eh
Thermal correction to Gibbs Free Energy 0.244864 Eh
Sum of electronic and zero-point Energies -1428.980727 Eh
Sum of electronic and thermal Energies -1428.958241 Eh
Sum of electronic and thermal Enthalpies -1428.957297 Eh
Sum of electronic and thermal Free Energies -1429.034368 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0145 -4.0885 -3.6056 5.4513

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.8138 -139.0795 -134.9163 6.7124 -3.5448 -0.4036

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