GENERAL INFO

Title: 000237970
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144035
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H12N2O2S2
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: -1633.64081868 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4327 -3.2660 -5.7005 6.7243

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.1854 -140.6136 -136.6184 6.0691 2.5578 2.1426

JOB |

Energies

Energy Value Units
SCF Done: -1633.64076886 Eh
Zero-point correction 0.237918 Eh
Thermal correction to Energy 0.256627 Eh
Thermal correction to Enthalpy 0.257571 Eh
Thermal correction to Gibbs Free Energy 0.189356 Eh
Sum of electronic and zero-point Energies -1633.402851 Eh
Sum of electronic and thermal Energies -1633.384142 Eh
Sum of electronic and thermal Enthalpies -1633.383197 Eh
Sum of electronic and thermal Free Energies -1633.451413 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7045 6.4953 0.3441 6.7240

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.4994 -129.9782 -141.7922 -6.0955 0.2173 2.2525

Report data Creative Commons License
This HTML file Creative Commons License