GENERAL INFO

Title: 000194875
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121691
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 22 O 9 S 1
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: -1658.29318828 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2140 3.6870 -0.4887 3.9123

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.8856 -166.5192 -155.1129 -0.1643 -5.0720 1.0126

JOB |

Energies

Energy Value Units
SCF Done: -1658.29320324 Eh
Zero-point correction 0.359321 Eh
Thermal correction to Energy 0.387942 Eh
Thermal correction to Enthalpy 0.388886 Eh
Thermal correction to Gibbs Free Energy 0.297458 Eh
Sum of electronic and zero-point Energies -1657.933882 Eh
Sum of electronic and thermal Energies -1657.905262 Eh
Sum of electronic and thermal Enthalpies -1657.904317 Eh
Sum of electronic and thermal Free Energies -1657.995745 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3917 3.4652 1.1692 3.9130

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.6995 -153.1297 -158.3441 -10.7843 -0.4082 -4.0182

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