GENERAL INFO

Title: 000087148
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57152
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 8 N 2 O 8 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: -1891.43115614 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0306 8.5626 -2.5331 9.1574

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.2155 -132.9674 -145.9299 -1.3566 1.0880 -0.0019

JOB |

Energies

Energy Value Units
SCF Done: -1891.43116418 Eh
Zero-point correction 0.182275 Eh
Thermal correction to Energy 0.204533 Eh
Thermal correction to Enthalpy 0.205477 Eh
Thermal correction to Gibbs Free Energy 0.130498 Eh
Sum of electronic and zero-point Energies -1891.248890 Eh
Sum of electronic and thermal Energies -1891.226631 Eh
Sum of electronic and thermal Enthalpies -1891.225687 Eh
Sum of electronic and thermal Free Energies -1891.300666 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0465 -8.7201 2.5928 9.1574

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.5935 -134.6926 -146.2101 4.5824 -1.2176 0.6666

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