GENERAL INFO

Title: 000290785
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182381
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H8N4S2
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: -1476.14025581 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9804 3.7499 1.2799 4.9580

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.6745 -134.4865 -116.8705 0.1390 -3.7271 0.8796

JOB |

Energies

Energy Value Units
SCF Done: -1476.14026557 Eh
Zero-point correction 0.179742 Eh
Thermal correction to Energy 0.194016 Eh
Thermal correction to Enthalpy 0.194960 Eh
Thermal correction to Gibbs Free Energy 0.136632 Eh
Sum of electronic and zero-point Energies -1475.960523 Eh
Sum of electronic and thermal Energies -1475.946250 Eh
Sum of electronic and thermal Enthalpies -1475.945306 Eh
Sum of electronic and thermal Free Energies -1476.003634 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0927 -3.6039 -1.4230 4.9577

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.1754 -134.3332 -117.1786 1.7040 3.1138 0.3002

Report data Creative Commons License
This HTML file Creative Commons License