GENERAL INFO

Title: 000292710
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180970
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H17NS
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: -1338.11026368 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9161 -2.5650 -3.0239 4.0697

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.3566 -146.5709 -151.9652 -0.4267 2.8751 -7.0664

JOB |

Energies

Energy Value Units
SCF Done: -1338.11025981 Eh
Zero-point correction 0.326901 Eh
Thermal correction to Energy 0.346889 Eh
Thermal correction to Enthalpy 0.347833 Eh
Thermal correction to Gibbs Free Energy 0.276162 Eh
Sum of electronic and zero-point Energies -1337.783359 Eh
Sum of electronic and thermal Energies -1337.763371 Eh
Sum of electronic and thermal Enthalpies -1337.762426 Eh
Sum of electronic and thermal Free Energies -1337.834098 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6752 3.5892 1.7959 4.0698

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.3107 -151.7850 -145.8509 0.7946 -1.9762 -6.4910

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