GENERAL INFO

Title: 000111448
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88468
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 22 O 8 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: -1468.93674405 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8611 -0.7591 3.0886 3.6850

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.4460 -111.3341 -143.5643 10.3316 5.0459 -2.1073

JOB |

Energies

Energy Value Units
SCF Done: -1468.93667619 Eh
Zero-point correction 0.342906 Eh
Thermal correction to Energy 0.368018 Eh
Thermal correction to Enthalpy 0.368962 Eh
Thermal correction to Gibbs Free Energy 0.283957 Eh
Sum of electronic and zero-point Energies -1468.593770 Eh
Sum of electronic and thermal Energies -1468.568658 Eh
Sum of electronic and thermal Enthalpies -1468.567714 Eh
Sum of electronic and thermal Free Energies -1468.652719 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6471 -1.1124 -3.1022 3.6843

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.0872 -110.9613 -142.9385 10.1393 -4.7008 3.0265

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