GENERAL INFO

Title: 000257351
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161925
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H11N5OS
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: -1057.58069182 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7693 -5.1706 -1.6757 5.7160

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.9185 -95.3049 -96.5371 -1.0268 9.2134 -2.9105

JOB |

Energies

Energy Value Units
SCF Done: -1057.58068965 Eh
Zero-point correction 0.196758 Eh
Thermal correction to Energy 0.211653 Eh
Thermal correction to Enthalpy 0.212597 Eh
Thermal correction to Gibbs Free Energy 0.153894 Eh
Sum of electronic and zero-point Energies -1057.383931 Eh
Sum of electronic and thermal Energies -1057.369037 Eh
Sum of electronic and thermal Enthalpies -1057.368093 Eh
Sum of electronic and thermal Free Energies -1057.426796 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9941 5.2646 -0.9904 5.7161

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.5141 -94.4553 -96.3870 0.0668 -8.2965 2.3042

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