GENERAL INFO

Title: 000292304
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181205
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H9N3O2S
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: -946.014659285 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7207 1.9299 -1.9567 3.2425

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.9869 -80.0466 -80.9956 10.2840 -9.9245 2.8382

JOB |

Energies

Energy Value Units
SCF Done: -946.014701798 Eh
Zero-point correction 0.154017 Eh
Thermal correction to Energy 0.166287 Eh
Thermal correction to Enthalpy 0.167231 Eh
Thermal correction to Gibbs Free Energy 0.114232 Eh
Sum of electronic and zero-point Energies -945.860685 Eh
Sum of electronic and thermal Energies -945.848415 Eh
Sum of electronic and thermal Enthalpies -945.847471 Eh
Sum of electronic and thermal Free Energies -945.900470 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7067 -2.7562 0.0431 3.2421

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.6838 -84.0856 -77.6851 -14.1817 0.0353 0.0341

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