GENERAL INFO

Title: 000226094
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134149
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: -1360.51067005 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5754 -5.5857 0.9671 7.2849

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.9977 -117.0073 -132.5665 1.5644 -12.5212 4.1910

JOB |

Energies

Energy Value Units
SCF Done: -1360.51061658 Eh
Zero-point correction 0.184880 Eh
Thermal correction to Energy 0.203415 Eh
Thermal correction to Enthalpy 0.204359 Eh
Thermal correction to Gibbs Free Energy 0.136508 Eh
Sum of electronic and zero-point Energies -1360.325736 Eh
Sum of electronic and thermal Energies -1360.307202 Eh
Sum of electronic and thermal Enthalpies -1360.306258 Eh
Sum of electronic and thermal Free Energies -1360.374108 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4682 5.1543 3.8039 7.2845

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.9155 -124.1618 -116.6555 -14.4474 5.1885 0.8949

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