GENERAL INFO

Title: 000276787
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174491
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H13N7O3S
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: -1432.49180854 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.4067 1.8414 3.5796 10.2318

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.2299 -117.6629 -143.0848 -5.2462 22.3169 -3.1918

JOB |

Energies

Energy Value Units
SCF Done: -1432.49180283 Eh
Zero-point correction 0.253010 Eh
Thermal correction to Energy 0.274136 Eh
Thermal correction to Enthalpy 0.275080 Eh
Thermal correction to Gibbs Free Energy 0.201241 Eh
Sum of electronic and zero-point Energies -1432.238793 Eh
Sum of electronic and thermal Energies -1432.217667 Eh
Sum of electronic and thermal Enthalpies -1432.216722 Eh
Sum of electronic and thermal Free Energies -1432.290562 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.4199 -1.6283 3.6475 10.2318

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.0896 -117.3069 -143.2492 -7.3100 -20.9467 1.5664

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