GENERAL INFO

Title: 000267696
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164968
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H9N5S
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: -867.098421881 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3713 0.1182 -0.0232 0.3903

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.3971 -57.8906 -74.7338 4.4805 0.1414 0.0123

JOB |

Energies

Energy Value Units
SCF Done: -867.098405013 Eh
Zero-point correction 0.152912 Eh
Thermal correction to Energy 0.165077 Eh
Thermal correction to Enthalpy 0.166021 Eh
Thermal correction to Gibbs Free Energy 0.114758 Eh
Sum of electronic and zero-point Energies -866.945493 Eh
Sum of electronic and thermal Energies -866.933328 Eh
Sum of electronic and thermal Enthalpies -866.932384 Eh
Sum of electronic and thermal Free Energies -866.983647 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3880 0.0417 0.0173 0.3906

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.7967 -56.3042 -74.7336 -3.1956 0.0211 -0.1565

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