GENERAL INFO

Title: 000298240
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187655
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: -1429.27545049 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1129 0.6151 -1.9852 2.0814

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.6555 -143.4212 -112.9860 5.1471 -16.7633 -9.7157

JOB |

Energies

Energy Value Units
SCF Done: -1429.27542368 Eh
Zero-point correction 0.299877 Eh
Thermal correction to Energy 0.321627 Eh
Thermal correction to Enthalpy 0.322571 Eh
Thermal correction to Gibbs Free Energy 0.246115 Eh
Sum of electronic and zero-point Energies -1428.975546 Eh
Sum of electronic and thermal Energies -1428.953797 Eh
Sum of electronic and thermal Enthalpies -1428.952852 Eh
Sum of electronic and thermal Free Energies -1429.029309 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4448 -1.3423 -1.5274 2.0814

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.0041 -133.1422 -133.7620 15.7995 12.4616 12.3538

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