GENERAL INFO

Title: 000106347
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84525
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 13 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: -1917.86702672 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0493 -4.3953 1.6441 4.8086

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.2574 -146.0027 -168.1557 34.6144 11.4473 9.0298

JOB |

Energies

Energy Value Units
SCF Done: -1917.86697810 Eh
Zero-point correction 0.259452 Eh
Thermal correction to Energy 0.284245 Eh
Thermal correction to Enthalpy 0.285190 Eh
Thermal correction to Gibbs Free Energy 0.201649 Eh
Sum of electronic and zero-point Energies -1917.607526 Eh
Sum of electronic and thermal Energies -1917.582733 Eh
Sum of electronic and thermal Enthalpies -1917.581789 Eh
Sum of electronic and thermal Free Energies -1917.665329 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0151 3.7897 -2.7807 4.8088

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.4193 -141.2517 -171.4940 -37.0732 -4.5257 4.4758

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