GENERAL INFO

Title: 000236627
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136252
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: -1429.28012425 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5513 0.1722 2.4125 6.0553

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.5174 -135.3287 -130.9813 9.8736 5.2419 -1.7769

JOB |

Energies

Energy Value Units
SCF Done: -1429.28004583 Eh
Zero-point correction 0.299645 Eh
Thermal correction to Energy 0.320703 Eh
Thermal correction to Enthalpy 0.321647 Eh
Thermal correction to Gibbs Free Energy 0.248024 Eh
Sum of electronic and zero-point Energies -1428.980401 Eh
Sum of electronic and thermal Energies -1428.959343 Eh
Sum of electronic and thermal Enthalpies -1428.958399 Eh
Sum of electronic and thermal Free Energies -1429.032022 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4458 -0.4788 2.6036 6.0551

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.3476 -136.7502 -133.2863 6.7089 -6.9417 3.8023

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