GENERAL INFO

Title: 000206028
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124380
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H22O12S3
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: -2564.98480925 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8205 -0.3882 5.8206 6.4796

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.8084 -171.1359 -175.6215 -18.2704 10.1602 9.1237

JOB |

Energies

Energy Value Units
SCF Done: -2564.98478823 Eh
Zero-point correction 0.352707 Eh
Thermal correction to Energy 0.385680 Eh
Thermal correction to Enthalpy 0.386624 Eh
Thermal correction to Gibbs Free Energy 0.285453 Eh
Sum of electronic and zero-point Energies -2564.632081 Eh
Sum of electronic and thermal Energies -2564.599109 Eh
Sum of electronic and thermal Enthalpies -2564.598164 Eh
Sum of electronic and thermal Free Energies -2564.699336 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3539 2.3900 5.5430 6.4790

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.8154 -161.4142 -178.0860 6.7827 -15.1121 -0.4479

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