GENERAL INFO

Title: 000241622
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146352
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H7N3O5S
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: -1284.35064626 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8290 0.1287 -0.0778 2.8330

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.9488 -116.7128 -109.4149 -11.8988 -4.4846 -4.5959

JOB |

Energies

Energy Value Units
SCF Done: -1284.35059807 Eh
Zero-point correction 0.161394 Eh
Thermal correction to Energy 0.177836 Eh
Thermal correction to Enthalpy 0.178780 Eh
Thermal correction to Gibbs Free Energy 0.114944 Eh
Sum of electronic and zero-point Energies -1284.189204 Eh
Sum of electronic and thermal Energies -1284.172762 Eh
Sum of electronic and thermal Enthalpies -1284.171818 Eh
Sum of electronic and thermal Free Energies -1284.235654 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8275 0.1427 0.0965 2.8328

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.9762 -120.9925 -107.2341 12.8268 -0.7194 -0.4587

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