GENERAL INFO

Title: 000093313
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59433
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 16 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: -2048.81382921 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0785 -3.5972 1.6671 4.4765

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.6734 -159.7934 -169.4163 -33.5945 -5.5849 -0.6467

JOB |

Energies

Energy Value Units
SCF Done: -2048.81389523 Eh
Zero-point correction 0.297945 Eh
Thermal correction to Energy 0.325348 Eh
Thermal correction to Enthalpy 0.326292 Eh
Thermal correction to Gibbs Free Energy 0.234952 Eh
Sum of electronic and zero-point Energies -2048.515950 Eh
Sum of electronic and thermal Energies -2048.488547 Eh
Sum of electronic and thermal Enthalpies -2048.487603 Eh
Sum of electronic and thermal Free Energies -2048.578944 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7980 3.0445 -1.7142 4.4762

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.8959 -171.6728 -169.3432 30.6424 4.5232 -2.1921

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