GENERAL INFO

Title: 000169921
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102662
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 8 N 6 S 2
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: -1585.39308115 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1959 -0.1340 -0.1876 0.3025

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.9736 -140.4235 -130.3788 1.2262 -1.7375 -1.0214

JOB |

Energies

Energy Value Units
SCF Done: -1585.39300825 Eh
Zero-point correction 0.183799 Eh
Thermal correction to Energy 0.202425 Eh
Thermal correction to Enthalpy 0.203369 Eh
Thermal correction to Gibbs Free Energy 0.131204 Eh
Sum of electronic and zero-point Energies -1585.209209 Eh
Sum of electronic and thermal Energies -1585.190583 Eh
Sum of electronic and thermal Enthalpies -1585.189639 Eh
Sum of electronic and thermal Free Energies -1585.261805 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1952 0.1627 0.1655 0.3033

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.0172 -140.3671 -130.2627 -0.8833 1.8518 0.7156

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