GENERAL INFO

Title: 000260455
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159502
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H9N3O4S
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: -1286.27352512 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8262 -1.9210 1.1707 4.4385

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.3371 -128.9832 -122.1615 42.2217 -31.4727 -3.7302

JOB |

Energies

Energy Value Units
SCF Done: -1286.27358699 Eh
Zero-point correction 0.187949 Eh
Thermal correction to Energy 0.205463 Eh
Thermal correction to Enthalpy 0.206408 Eh
Thermal correction to Gibbs Free Energy 0.139356 Eh
Sum of electronic and zero-point Energies -1286.085638 Eh
Sum of electronic and thermal Energies -1286.068124 Eh
Sum of electronic and thermal Enthalpies -1286.067179 Eh
Sum of electronic and thermal Free Energies -1286.134231 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1652 -1.5331 -0.0417 4.4385

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.7904 -105.2187 -128.2696 45.7750 0.1198 0.1321

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