GENERAL INFO

Title: 000108576
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85891
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 1 H 4 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: -1910.13257693 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3527 -1.8474 -0.3291 3.0094

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.9391 -99.4429 -108.3936 3.0000 -2.3955 9.6561

JOB |

Energies

Energy Value Units
SCF Done: -1910.13258915 Eh
Zero-point correction 0.075328 Eh
Thermal correction to Energy 0.092468 Eh
Thermal correction to Enthalpy 0.093412 Eh
Thermal correction to Gibbs Free Energy 0.030424 Eh
Sum of electronic and zero-point Energies -1910.057261 Eh
Sum of electronic and thermal Energies -1910.040122 Eh
Sum of electronic and thermal Enthalpies -1910.039177 Eh
Sum of electronic and thermal Free Energies -1910.102165 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8749 -0.8788 0.1345 3.0092

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.5613 -108.9564 -102.7381 -6.4494 3.8957 -8.9608

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