GENERAL INFO

Title: 000205955
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124445
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H11N3OS
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: -1100.43174270 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5399 4.0387 -0.5446 4.1109

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.1409 -104.0453 -101.6944 12.3561 7.1422 -3.6134

JOB |

Energies

Energy Value Units
SCF Done: -1100.43181021 Eh
Zero-point correction 0.211051 Eh
Thermal correction to Energy 0.225778 Eh
Thermal correction to Enthalpy 0.226722 Eh
Thermal correction to Gibbs Free Energy 0.167342 Eh
Sum of electronic and zero-point Energies -1100.220760 Eh
Sum of electronic and thermal Energies -1100.206032 Eh
Sum of electronic and thermal Enthalpies -1100.205088 Eh
Sum of electronic and thermal Free Energies -1100.264469 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5417 -4.0750 0.0082 4.1109

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.1613 -101.6373 -102.7089 -11.1750 -8.7378 -3.7187

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