GENERAL INFO

Title: 000259421
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160235
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: -1108.59049320 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7282 -1.6331 1.2245 2.1672

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.0180 -104.7301 -122.8866 1.7115 1.1902 0.3093

JOB |

Energies

Energy Value Units
SCF Done: -1108.59048644 Eh
Zero-point correction 0.270072 Eh
Thermal correction to Energy 0.286290 Eh
Thermal correction to Enthalpy 0.287235 Eh
Thermal correction to Gibbs Free Energy 0.224454 Eh
Sum of electronic and zero-point Energies -1108.320414 Eh
Sum of electronic and thermal Energies -1108.304196 Eh
Sum of electronic and thermal Enthalpies -1108.303252 Eh
Sum of electronic and thermal Free Energies -1108.366032 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8004 1.7682 0.9633 2.1669

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.5470 -105.3659 -122.0488 1.6931 -1.8858 -3.4435

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