GENERAL INFO

Title: 000297973
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188778
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H14N2O2S
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: -1350.83471355 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3530 5.1716 0.9839 6.8310

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.9448 -147.3096 -124.0239 21.6819 -23.4764 1.3883

JOB |

Energies

Energy Value Units
SCF Done: -1350.83472328 Eh
Zero-point correction 0.272263 Eh
Thermal correction to Energy 0.292516 Eh
Thermal correction to Enthalpy 0.293460 Eh
Thermal correction to Gibbs Free Energy 0.220850 Eh
Sum of electronic and zero-point Energies -1350.562460 Eh
Sum of electronic and thermal Energies -1350.542207 Eh
Sum of electronic and thermal Enthalpies -1350.541263 Eh
Sum of electronic and thermal Free Energies -1350.613873 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2579 1.1905 5.2077 6.8313

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.2571 -151.1025 -137.9738 36.8660 -1.9009 -7.3794

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