GENERAL INFO

Title: 000104370
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83164
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 16 O 8 S 6
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: -3455.29694191 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0073 0.0025 0.0028 0.0082

Quadrupole moment

XX YY ZZ XY XZ YZ
-209.6662 -161.3656 -205.6321 -4.7920 27.5262 -10.8568

JOB |

Energies

Energy Value Units
SCF Done: -3455.29684922 Eh
Zero-point correction 0.278303 Eh
Thermal correction to Energy 0.310243 Eh
Thermal correction to Enthalpy 0.311187 Eh
Thermal correction to Gibbs Free Energy 0.205339 Eh
Sum of electronic and zero-point Energies -3455.018546 Eh
Sum of electronic and thermal Energies -3454.986607 Eh
Sum of electronic and thermal Enthalpies -3454.985662 Eh
Sum of electronic and thermal Free Energies -3455.091510 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0077 -0.0002 -0.0028 0.0082

Quadrupole moment

XX YY ZZ XY XZ YZ
-208.0015 -163.7483 -204.9137 -10.6786 -22.6708 -19.4490

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