GENERAL INFO

Title: 000246366
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151725
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H9N3O2S
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: -1022.14549262 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2547 1.0596 -0.1205 2.4942

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.8272 -92.0986 -91.5498 -4.6069 0.7425 -1.3167

JOB |

Energies

Energy Value Units
SCF Done: -1022.14551038 Eh
Zero-point correction 0.167115 Eh
Thermal correction to Energy 0.181185 Eh
Thermal correction to Enthalpy 0.182129 Eh
Thermal correction to Gibbs Free Energy 0.122965 Eh
Sum of electronic and zero-point Energies -1021.978395 Eh
Sum of electronic and thermal Energies -1021.964326 Eh
Sum of electronic and thermal Enthalpies -1021.963382 Eh
Sum of electronic and thermal Free Energies -1022.022546 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2218 1.1318 0.0576 2.4941

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.3410 -91.5750 -91.6527 -4.4849 0.1269 -0.9325

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