GENERAL INFO

Title: 000272206
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171470
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H15NOS
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: -1412.07546955 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2523 -0.5273 -0.4393 3.3239

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.1917 -136.5775 -150.1789 8.5907 4.3196 -1.2014

JOB |

Energies

Energy Value Units
SCF Done: -1412.07536158 Eh
Zero-point correction 0.309083 Eh
Thermal correction to Energy 0.328979 Eh
Thermal correction to Enthalpy 0.329923 Eh
Thermal correction to Gibbs Free Energy 0.259888 Eh
Sum of electronic and zero-point Energies -1411.766279 Eh
Sum of electronic and thermal Energies -1411.746383 Eh
Sum of electronic and thermal Enthalpies -1411.745438 Eh
Sum of electronic and thermal Free Energies -1411.815473 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8467 -1.7158 0.0573 3.3243

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.9821 -152.9460 -150.8487 -9.9735 -0.7873 -4.7687

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