GENERAL INFO

Title: 000249776
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153078
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H8N6S2
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: -1585.45018970 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9229 -6.6001 -0.0663 6.6646

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.8631 -122.1964 -135.4643 2.5959 -22.8054 2.8770

JOB |

Energies

Energy Value Units
SCF Done: -1585.45018347 Eh
Zero-point correction 0.187891 Eh
Thermal correction to Energy 0.203975 Eh
Thermal correction to Enthalpy 0.204919 Eh
Thermal correction to Gibbs Free Energy 0.141933 Eh
Sum of electronic and zero-point Energies -1585.262292 Eh
Sum of electronic and thermal Energies -1585.246209 Eh
Sum of electronic and thermal Enthalpies -1585.245265 Eh
Sum of electronic and thermal Free Energies -1585.308250 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6555 0.3429 0.0132 6.6644

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.5846 -134.8001 -136.9094 0.9897 1.4966 -22.9243

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