GENERAL INFO

Title: 000265903
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166235
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: -946.097273876 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2661 -0.9790 2.6482 4.3172

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.0692 -84.9188 -76.7682 -0.7397 -0.4751 -4.8462

JOB |

Energies

Energy Value Units
SCF Done: -946.097259669 Eh
Zero-point correction 0.159932 Eh
Thermal correction to Energy 0.170892 Eh
Thermal correction to Enthalpy 0.171836 Eh
Thermal correction to Gibbs Free Energy 0.123068 Eh
Sum of electronic and zero-point Energies -945.937328 Eh
Sum of electronic and thermal Energies -945.926368 Eh
Sum of electronic and thermal Enthalpies -945.925424 Eh
Sum of electronic and thermal Free Energies -945.974191 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4815 -1.1736 2.2680 4.3176

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.8227 -82.9597 -78.3530 -0.3846 0.3059 -6.0692

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