GENERAL INFO

Title: 000116789
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89798
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 9 N 3 O 2 S 1
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: -1021.96162797 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1103 -7.4907 -1.4289 7.9124

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.7275 -99.8543 -97.6556 14.2600 -0.1435 -2.6835

JOB |

Energies

Energy Value Units
SCF Done: -1021.96161773 Eh
Zero-point correction 0.165323 Eh
Thermal correction to Energy 0.178663 Eh
Thermal correction to Enthalpy 0.179607 Eh
Thermal correction to Gibbs Free Energy 0.125477 Eh
Sum of electronic and zero-point Energies -1021.796295 Eh
Sum of electronic and thermal Energies -1021.782955 Eh
Sum of electronic and thermal Enthalpies -1021.782011 Eh
Sum of electronic and thermal Free Energies -1021.836140 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4292 -7.7156 -1.0167 7.9124

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.9460 -99.9181 -97.2946 10.2597 -0.3943 -1.3880

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