GENERAL INFO

Title: 000101410
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82799
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 20 O 9 S 3
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: -2224.20910926 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3010 -1.8412 2.8859 4.1246

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.2698 -148.8937 -154.9173 -1.1494 -1.7795 10.7426

JOB |

Energies

Energy Value Units
SCF Done: -2224.20900556 Eh
Zero-point correction 0.301122 Eh
Thermal correction to Energy 0.329049 Eh
Thermal correction to Enthalpy 0.329993 Eh
Thermal correction to Gibbs Free Energy 0.242628 Eh
Sum of electronic and zero-point Energies -2223.907884 Eh
Sum of electronic and thermal Energies -2223.879957 Eh
Sum of electronic and thermal Enthalpies -2223.879012 Eh
Sum of electronic and thermal Free Energies -2223.966378 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3708 -1.5644 -2.9914 4.1251

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.9631 -148.0876 -156.0230 0.2925 -1.4173 -10.8094

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