GENERAL INFO

Title: 000296527
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189677
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H7N3O3S
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: -1134.01704597 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5649 -2.4307 -0.2216 7.0039

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.8585 -97.9546 -99.4872 -17.2502 -1.4656 -0.2556

JOB |

Energies

Energy Value Units
SCF Done: -1134.01704720 Eh
Zero-point correction 0.151733 Eh
Thermal correction to Energy 0.166261 Eh
Thermal correction to Enthalpy 0.167205 Eh
Thermal correction to Gibbs Free Energy 0.107845 Eh
Sum of electronic and zero-point Energies -1133.865314 Eh
Sum of electronic and thermal Energies -1133.850786 Eh
Sum of electronic and thermal Enthalpies -1133.849842 Eh
Sum of electronic and thermal Free Energies -1133.909202 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6090 -2.3187 0.0016 7.0039

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.3559 -97.6536 -99.4418 -18.1131 -0.0167 -0.0014

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