GENERAL INFO

Title: 000289349
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183456
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H9N3O5S
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: -1285.38442226 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0660 -5.1535 -1.8976 5.8675

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.6357 -118.9172 -118.1567 -22.8789 13.7871 -1.6601

JOB |

Energies

Energy Value Units
SCF Done: -1285.38440471 Eh
Zero-point correction 0.181603 Eh
Thermal correction to Energy 0.199504 Eh
Thermal correction to Enthalpy 0.200448 Eh
Thermal correction to Gibbs Free Energy 0.134040 Eh
Sum of electronic and zero-point Energies -1285.202802 Eh
Sum of electronic and thermal Energies -1285.184900 Eh
Sum of electronic and thermal Enthalpies -1285.183956 Eh
Sum of electronic and thermal Free Energies -1285.250365 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6303 5.5046 -1.2116 5.8674

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.5841 -119.1235 -114.8479 -18.6421 -18.5175 0.8089

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