GENERAL INFO

Title: 000212125
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125558
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H18N2O2S
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: -1353.35424136 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0495 -0.3578 0.4987 2.1395

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.0231 -130.3228 -135.9318 1.9953 6.4763 -0.0681

JOB |

Energies

Energy Value Units
SCF Done: -1353.35423899 Eh
Zero-point correction 0.319545 Eh
Thermal correction to Energy 0.341538 Eh
Thermal correction to Enthalpy 0.342482 Eh
Thermal correction to Gibbs Free Energy 0.264254 Eh
Sum of electronic and zero-point Energies -1353.034694 Eh
Sum of electronic and thermal Energies -1353.012701 Eh
Sum of electronic and thermal Enthalpies -1353.011757 Eh
Sum of electronic and thermal Free Energies -1353.089985 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0367 0.5682 0.3230 2.1390

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.8553 -130.4685 -135.1202 0.5015 -6.9616 -1.3932

Report data Creative Commons License
This HTML file Creative Commons License