GENERAL INFO

Title: 000282440
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191329
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C28H24N2O2S
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: -1737.36296531 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8390 -3.0483 -3.5983 6.0809

Quadrupole moment

XX YY ZZ XY XZ YZ
-207.1859 -164.0414 -209.5376 -20.8139 -18.9046 -0.4472

JOB |

Energies

Energy Value Units
SCF Done: -1737.36299452 Eh
Zero-point correction 0.440931 Eh
Thermal correction to Energy 0.470214 Eh
Thermal correction to Enthalpy 0.471159 Eh
Thermal correction to Gibbs Free Energy 0.377739 Eh
Sum of electronic and zero-point Energies -1736.922063 Eh
Sum of electronic and thermal Energies -1736.892780 Eh
Sum of electronic and thermal Enthalpies -1736.891836 Eh
Sum of electronic and thermal Free Energies -1736.985255 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5056 3.6563 -3.3642 6.0808

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.9076 -167.9639 -209.8735 -24.3682 15.9844 5.8341

Report data Creative Commons License
This HTML file Creative Commons License