GENERAL INFO

Title: 000269586
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163536
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H11N5O3S
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: -1359.89770606 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8340 -1.0325 6.3712 9.4001

Quadrupole moment

XX YY ZZ XY XZ YZ
-217.3836 -116.4436 -125.7972 12.1450 22.7858 6.4945

JOB |

Energies

Energy Value Units
SCF Done: -1359.89768132 Eh
Zero-point correction 0.225434 Eh
Thermal correction to Energy 0.244591 Eh
Thermal correction to Enthalpy 0.245535 Eh
Thermal correction to Gibbs Free Energy 0.174994 Eh
Sum of electronic and zero-point Energies -1359.672247 Eh
Sum of electronic and thermal Energies -1359.653090 Eh
Sum of electronic and thermal Enthalpies -1359.652146 Eh
Sum of electronic and thermal Free Energies -1359.722688 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8896 -3.6206 -5.2706 9.3997

Quadrupole moment

XX YY ZZ XY XZ YZ
-216.8223 -119.8646 -126.4846 -35.5196 -5.8413 -0.5196

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