GENERAL INFO

Title: 000236623
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136255
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H22O7S
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: -1545.83645961 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5620 3.6423 -0.7420 4.5145

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.1877 -158.3630 -149.3561 -19.8569 -6.8072 -1.3167

JOB |

Energies

Energy Value Units
SCF Done: -1545.83644268 Eh
Zero-point correction 0.359035 Eh
Thermal correction to Energy 0.383117 Eh
Thermal correction to Enthalpy 0.384061 Eh
Thermal correction to Gibbs Free Energy 0.302486 Eh
Sum of electronic and zero-point Energies -1545.477408 Eh
Sum of electronic and thermal Energies -1545.453326 Eh
Sum of electronic and thermal Enthalpies -1545.452382 Eh
Sum of electronic and thermal Free Energies -1545.533957 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9867 3.9786 0.7779 4.5145

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.2419 -151.2173 -149.7419 25.2881 -5.8908 1.7395

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