GENERAL INFO

Title: 000067217
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41428
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: -1687.12867879 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6389 0.7669 1.0144 2.9294

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.9846 -106.8175 -134.3480 -0.3044 19.2713 -5.3750

JOB |

Energies

Energy Value Units
SCF Done: -1687.12865521 Eh
Zero-point correction 0.181075 Eh
Thermal correction to Energy 0.200338 Eh
Thermal correction to Enthalpy 0.201283 Eh
Thermal correction to Gibbs Free Energy 0.133735 Eh
Sum of electronic and zero-point Energies -1686.947580 Eh
Sum of electronic and thermal Energies -1686.928317 Eh
Sum of electronic and thermal Enthalpies -1686.927373 Eh
Sum of electronic and thermal Free Energies -1686.994920 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5954 0.8843 -1.0319 2.9297

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.0194 -106.7791 -133.6687 1.1223 19.6030 4.7580

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