GENERAL INFO

Title: 000224687
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130799
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H14N2OS2
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: -1673.83455455 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3602 0.5514 0.3303 0.7368

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.6473 -141.0733 -151.9400 16.9887 7.5795 6.5940

JOB |

Energies

Energy Value Units
SCF Done: -1673.83456561 Eh
Zero-point correction 0.272329 Eh
Thermal correction to Energy 0.292790 Eh
Thermal correction to Enthalpy 0.293734 Eh
Thermal correction to Gibbs Free Energy 0.220125 Eh
Sum of electronic and zero-point Energies -1673.562237 Eh
Sum of electronic and thermal Energies -1673.541775 Eh
Sum of electronic and thermal Enthalpies -1673.540831 Eh
Sum of electronic and thermal Free Energies -1673.614440 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2380 -0.6962 0.0472 0.7373

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.1703 -143.9113 -155.0270 11.1062 0.0297 -0.1635

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