GENERAL INFO

Title: 000259735
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160024
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H9N3O6S
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: -1360.62664130 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.0257 -4.0076 2.2743 9.2545

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.6110 -120.6529 -122.9682 -8.6616 11.4638 11.5933

JOB |

Energies

Energy Value Units
SCF Done: -1360.62670030 Eh
Zero-point correction 0.187870 Eh
Thermal correction to Energy 0.206308 Eh
Thermal correction to Enthalpy 0.207253 Eh
Thermal correction to Gibbs Free Energy 0.139133 Eh
Sum of electronic and zero-point Energies -1360.438830 Eh
Sum of electronic and thermal Energies -1360.420392 Eh
Sum of electronic and thermal Enthalpies -1360.419448 Eh
Sum of electronic and thermal Free Energies -1360.487567 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.7762 -2.8841 -0.5574 9.2547

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.8744 -137.3943 -110.2985 -11.9484 0.7973 -2.8736

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