GENERAL INFO

Title: 000245198
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148629
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H11N3O3S
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: -1098.48566541 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2642 -0.7986 1.1680 1.4394

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.8905 -91.3893 -96.5920 1.3957 7.8523 -0.4782

JOB |

Energies

Energy Value Units
SCF Done: -1098.48563705 Eh
Zero-point correction 0.193075 Eh
Thermal correction to Energy 0.208888 Eh
Thermal correction to Enthalpy 0.209832 Eh
Thermal correction to Gibbs Free Energy 0.148371 Eh
Sum of electronic and zero-point Energies -1098.292562 Eh
Sum of electronic and thermal Energies -1098.276749 Eh
Sum of electronic and thermal Enthalpies -1098.275805 Eh
Sum of electronic and thermal Free Energies -1098.337266 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2860 -0.2113 1.3946 1.4392

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.7389 -93.5458 -96.1658 4.5326 6.3005 -2.8402

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