GENERAL INFO

Title: 000214099
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128154
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H14N2O2S2
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: -1596.59562477 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1324 -3.2372 -5.0781 8.5949

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.3576 -120.5767 -140.5718 -1.5274 24.3786 -0.5210

JOB |

Energies

Energy Value Units
SCF Done: -1596.59562556 Eh
Zero-point correction 0.251882 Eh
Thermal correction to Energy 0.271229 Eh
Thermal correction to Enthalpy 0.272173 Eh
Thermal correction to Gibbs Free Energy 0.203351 Eh
Sum of electronic and zero-point Energies -1596.343744 Eh
Sum of electronic and thermal Energies -1596.324396 Eh
Sum of electronic and thermal Enthalpies -1596.323452 Eh
Sum of electronic and thermal Free Energies -1596.392275 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1507 2.9161 5.2478 8.5950

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.0478 -119.9416 -141.4308 4.4070 -23.3588 1.1424

Report data Creative Commons License
This HTML file Creative Commons License