GENERAL INFO

Title: 000061389
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44860
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 10 O 10 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: -2559.78863781 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8364 4.1418 -1.3796 4.7361

Quadrupole moment

XX YY ZZ XY XZ YZ
-231.8808 -171.8928 -195.5550 -5.7936 -4.2641 -11.4299

JOB |

Energies

Energy Value Units
SCF Done: -2559.78857770 Eh
Zero-point correction 0.236516 Eh
Thermal correction to Energy 0.265016 Eh
Thermal correction to Enthalpy 0.265960 Eh
Thermal correction to Gibbs Free Energy 0.177476 Eh
Sum of electronic and zero-point Energies -2559.552061 Eh
Sum of electronic and thermal Energies -2559.523562 Eh
Sum of electronic and thermal Enthalpies -2559.522618 Eh
Sum of electronic and thermal Free Energies -2559.611102 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7083 -4.2366 1.2504 4.7361

Quadrupole moment

XX YY ZZ XY XZ YZ
-231.0698 -170.8000 -196.3140 6.9269 4.3321 -10.8962

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