GENERAL INFO

Title: 000298222
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188578
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H20O7S
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: -1506.59817149 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5377 3.6082 4.4440 5.9273

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.5137 -135.2829 -150.5106 -9.9693 4.7162 -5.1274

JOB |

Energies

Energy Value Units
SCF Done: -1506.59801173 Eh
Zero-point correction 0.332087 Eh
Thermal correction to Energy 0.355898 Eh
Thermal correction to Enthalpy 0.356842 Eh
Thermal correction to Gibbs Free Energy 0.278222 Eh
Sum of electronic and zero-point Energies -1506.265924 Eh
Sum of electronic and thermal Energies -1506.242114 Eh
Sum of electronic and thermal Enthalpies -1506.241170 Eh
Sum of electronic and thermal Free Energies -1506.319790 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8849 3.9148 -4.0317 5.9273

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.9741 -137.8869 -149.1675 7.2616 4.2603 4.6949

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