GENERAL INFO

Title: 000008336
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8793
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: -1687.12999961 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7323 1.7402 1.8626 3.7367

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.1348 -106.9483 -130.9876 12.5988 0.0062 -1.6110

JOB |

Energies

Energy Value Units
SCF Done: -1687.13001148 Eh
Zero-point correction 0.181521 Eh
Thermal correction to Energy 0.200649 Eh
Thermal correction to Enthalpy 0.201593 Eh
Thermal correction to Gibbs Free Energy 0.134502 Eh
Sum of electronic and zero-point Energies -1686.948491 Eh
Sum of electronic and thermal Energies -1686.929362 Eh
Sum of electronic and thermal Enthalpies -1686.928418 Eh
Sum of electronic and thermal Free Energies -1686.995510 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6890 1.7563 1.9101 3.7368

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.7064 -106.3262 -131.3806 11.7205 -0.0013 -1.1579

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