GENERAL INFO

Title: 000066566
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39348
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 9 N 1 O 6 S 2
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: -1687.13237351 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3072 8.6119 -2.5922 9.5824

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.5388 -106.3188 -133.5091 19.2702 9.2331 10.1237

JOB |

Energies

Energy Value Units
SCF Done: -1687.13237787 Eh
Zero-point correction 0.181029 Eh
Thermal correction to Energy 0.200691 Eh
Thermal correction to Enthalpy 0.201635 Eh
Thermal correction to Gibbs Free Energy 0.132458 Eh
Sum of electronic and zero-point Energies -1686.951349 Eh
Sum of electronic and thermal Energies -1686.931687 Eh
Sum of electronic and thermal Enthalpies -1686.930742 Eh
Sum of electronic and thermal Free Energies -1686.999920 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7138 8.7644 2.7647 9.5825

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.3273 -99.8782 -134.3502 -18.9682 8.2789 -9.7749

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