GENERAL INFO

Title: 000253864
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157995
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H16N4O2S
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: -1195.23933066 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3046 0.7674 -0.0678 5.3603

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.2678 -119.5786 -114.3455 -2.9881 0.2540 -0.1903

JOB |

Energies

Energy Value Units
SCF Done: -1195.23934089 Eh
Zero-point correction 0.268173 Eh
Thermal correction to Energy 0.287430 Eh
Thermal correction to Enthalpy 0.288374 Eh
Thermal correction to Gibbs Free Energy 0.218791 Eh
Sum of electronic and zero-point Energies -1194.971168 Eh
Sum of electronic and thermal Energies -1194.951911 Eh
Sum of electronic and thermal Enthalpies -1194.950967 Eh
Sum of electronic and thermal Free Energies -1195.020550 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2913 0.8523 -0.0863 5.3602

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.4256 -119.3790 -114.3482 -3.1735 0.2191 -0.2830

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