GENERAL INFO

Title: 000259531
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160156
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H15NS
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: -1108.57334077 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2972 0.4939 0.6253 3.3921

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.4428 -110.3282 -117.8160 -6.0234 -3.6356 -0.0842

JOB |

Energies

Energy Value Units
SCF Done: -1108.57327891 Eh
Zero-point correction 0.267081 Eh
Thermal correction to Energy 0.283540 Eh
Thermal correction to Enthalpy 0.284484 Eh
Thermal correction to Gibbs Free Energy 0.221358 Eh
Sum of electronic and zero-point Energies -1108.306197 Eh
Sum of electronic and thermal Energies -1108.289739 Eh
Sum of electronic and thermal Enthalpies -1108.288795 Eh
Sum of electronic and thermal Free Energies -1108.351920 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3359 0.0636 0.6137 3.3924

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.2650 -111.6504 -117.8831 -4.7284 -4.2124 -0.0049

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