GENERAL INFO

Title: 000237638
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144331
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H9N3S
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: -795.766377787 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1626 1.4524 -0.0115 1.4616

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.4723 -55.7799 -69.8103 5.0033 0.0077 -0.0196

JOB |

Energies

Energy Value Units
SCF Done: -795.766367996 Eh
Zero-point correction 0.146790 Eh
Thermal correction to Energy 0.156898 Eh
Thermal correction to Enthalpy 0.157843 Eh
Thermal correction to Gibbs Free Energy 0.110882 Eh
Sum of electronic and zero-point Energies -795.619578 Eh
Sum of electronic and thermal Energies -795.609470 Eh
Sum of electronic and thermal Enthalpies -795.608525 Eh
Sum of electronic and thermal Free Energies -795.655486 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0322 1.4615 0.0115 1.4619

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.3361 -54.6945 -69.8107 -3.9917 0.0127 0.0206

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