GENERAL INFO

Title: 000244583
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149124
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H18O8S
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: -1504.44930417 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4320 0.5558 3.3503 4.8283

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.7654 -142.7677 -145.3582 -2.5667 -8.9842 1.4764

JOB |

Energies

Energy Value Units
SCF Done: -1504.44923721 Eh
Zero-point correction 0.303929 Eh
Thermal correction to Energy 0.326980 Eh
Thermal correction to Enthalpy 0.327924 Eh
Thermal correction to Gibbs Free Energy 0.250608 Eh
Sum of electronic and zero-point Energies -1504.145308 Eh
Sum of electronic and thermal Energies -1504.122257 Eh
Sum of electronic and thermal Enthalpies -1504.121313 Eh
Sum of electronic and thermal Free Energies -1504.198629 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2153 -2.9529 -2.0617 4.8279

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.5268 -140.1207 -145.4524 10.9943 5.6198 -0.4102

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