GENERAL INFO

Title: 000229172
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141791
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H13N3O6S
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: -1439.01327194 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7255 -4.0250 2.5935 7.4638

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.2241 -139.6231 -133.9546 -17.8787 6.1827 5.6634

JOB |

Energies

Energy Value Units
SCF Done: -1439.01333986 Eh
Zero-point correction 0.238841 Eh
Thermal correction to Energy 0.261029 Eh
Thermal correction to Enthalpy 0.261973 Eh
Thermal correction to Gibbs Free Energy 0.183682 Eh
Sum of electronic and zero-point Energies -1438.774499 Eh
Sum of electronic and thermal Energies -1438.752311 Eh
Sum of electronic and thermal Enthalpies -1438.751367 Eh
Sum of electronic and thermal Free Energies -1438.829658 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3580 -2.7311 -2.7961 7.4633

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.4575 -145.1218 -134.3604 15.1537 5.0787 -6.5479

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