GENERAL INFO

Title: 000235542
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137251
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H9NO7S2
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: -1762.28664122 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3849 -6.5858 2.1451 6.9370

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.4742 -105.9498 -137.3591 -2.8635 -2.7409 10.3964

JOB |

Energies

Energy Value Units
SCF Done: -1762.28665539 Eh
Zero-point correction 0.185797 Eh
Thermal correction to Energy 0.205950 Eh
Thermal correction to Enthalpy 0.206894 Eh
Thermal correction to Gibbs Free Energy 0.137455 Eh
Sum of electronic and zero-point Energies -1762.100858 Eh
Sum of electronic and thermal Energies -1762.080706 Eh
Sum of electronic and thermal Enthalpies -1762.079762 Eh
Sum of electronic and thermal Free Energies -1762.149201 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3811 6.4244 2.5895 6.9371

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.4285 -103.3417 -139.0081 -3.2967 2.6047 -8.3303

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